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BSE-PES/Data/diatomics/F2/DZ/f2_f2-12.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:37:23 2019
Host name : nazare089.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.60000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
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 0.6000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 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: 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.830468 0.000000 1.000000 0.000000
IC 3.830468 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 131936.62 MHz ( 4.400932 cm-1)
@ Nuclear repulsion energy : 67.500000000000 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: 0.04 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
-26.603910 -2.313174 -0.553346
Huckel EHT eigenvalues for symmetry : 2
-1.010357
Huckel EHT eigenvalues for symmetry : 3
-1.010357
Huckel EHT eigenvalues for symmetry : 5
-26.486882 -1.226376 -0.186712
Huckel EHT eigenvalues for symmetry : 6
-0.449643
Huckel EHT eigenvalues for symmetry : 7
-0.449643
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:37:23 2019
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -193.705287033 6.95D+00 -1.94D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.932031
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -195.144075902 1.72D+00 -1.44D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.919330
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -195.265535650 6.70D-01 -1.21D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.939080
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -195.279997630 6.89D-02 -1.45D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.933327
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -195.280357991 1.08D-02 -3.60D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.933635
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -195.280364005 8.24D-04 -6.01D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.933574
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -195.280364042 1.27D-04 -3.78D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.933579
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -195.280364043 5.42D-06 -4.95D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.933578
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -195.280364043 4.47D-07 -1.53D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -195.280364042873 4.47D-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 -26.55794068 -3.03557117 -1.15262861 1.08406755 1.50596727
3.11704581 5.05302696 7.62951039
2 B3u -1.52970384 1.05616097 3.89099490
3 B2u -1.52970384 1.05616097 3.89099490
4 B1g 3.11704581
5 B1u -26.51411865 -1.19998141 0.87162560 2.59008147 3.33907346
4.60295559 8.13972805 9.39577271
6 B2g -0.18291337 1.56808938 6.15858698
7 B3g -0.18291337 1.56808938 6.15858698
8 Au 4.60295559
E(LUMO) : 0.87162560 au (symmetry 5)
- E(HOMO) : -0.18291337 au (symmetry 7)
------------------------------------------
gap : 1.05453897 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -195.280364042873
@ Nuclear repulsion: 67.500000000000
@ Electronic energy: -262.780364042873
@ Final gradient norm: 0.000000446746
Date and time (Linux) : Wed Oct 9 09:37:23 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 0.7054 -0.0632 0.0168 -0.1142 0.3458 0.0000 -0.3836
2 F :s 0.0058 0.6108 0.2850 -0.4094 1.4887 0.0000 -0.7465
3 F :s -0.0011 -0.2322 0.1878 0.1052 -1.8679 -0.0000 0.8358
4 F :pz -0.0074 -0.4595 0.6685 0.4276 0.4520 -0.0000 0.2044
5 F :pz 0.0045 0.2035 -0.1732 -1.4252 -0.2636 0.0000 -0.7681
6 F :dxx -0.0017 -0.0144 0.0122 -0.0017 0.0879 -0.3093 -0.3624
7 F :dyy -0.0017 -0.0144 0.0122 -0.0017 0.0879 0.3093 -0.3624
8 F :dzz 0.0005 0.0332 -0.0315 -0.0206 0.1282 -0.0000 0.4101
Orbital 8
1 F :s 0.7358
2 F :s 3.8097
3 F :s -1.6068
5 F :pz 0.1073
6 F :dxx -0.4789
7 F :dyy -0.4789
8 F :dzz -0.8585
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7323 -0.7042 0.5097
2 F :px -0.2024 0.9319 -0.3435
3 F :dxz -0.0532 0.0698 0.6249
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7323 -0.7042 0.5097
2 F :py -0.2024 0.9319 -0.3435
3 F :dyz -0.0532 0.0698 0.6249
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6185
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7132 -0.0079 -0.0708 0.4520 -0.4895 0.0000 1.0022
2 F :s 0.0201 0.5962 0.1306 1.4680 -2.1546 0.0000 4.2410
3 F :s -0.0098 0.2659 6.6077 -8.2500 9.2050 -0.0000 0.6847
4 F :pz -0.0141 0.3738 0.1168 0.9499 0.2649 0.0000 -2.2770
5 F :pz 0.0064 -0.1202 -3.0869 1.8246 -2.8276 0.0000 0.0567
6 F :dxx -0.0013 0.0068 -0.0210 -0.0046 -0.1893 -0.4247 -0.5588
7 F :dyy -0.0013 0.0068 -0.0210 -0.0046 -0.1893 0.4247 -0.5588
8 F :dzz 0.0013 -0.0136 -0.0072 0.1948 0.1945 -0.0000 0.2965
Orbital 8
1 F :s -0.7627
2 F :s -1.0216
3 F :s 6.7027
4 F :pz 1.8164
5 F :pz -2.5579
6 F :dxx -0.5035
7 F :dyy -0.5035
8 F :dzz -0.9442
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7937 -0.9618 -1.0834
2 F :px 0.4001 1.9346 0.0197
3 F :dxz 0.0197 -0.0973 1.3384
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7937 -0.9618 -1.0834
2 F :py 0.4001 1.9346 0.0197
3 F :dyz 0.0197 -0.0973 1.3384
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.8494
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 09:37:23 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -195.6113551465004150
Iter. 1: Coupled cluster CC2 energy : -195.6112543586811796
Iter. 2: Coupled cluster CC2 energy : -195.6122846024729824
Iter. 3: Coupled cluster CC2 energy : -195.6123715141544608
Iter. 4: Coupled cluster CC2 energy : -195.6123688395631746
Iter. 5: Coupled cluster CC2 energy : -195.6123689596072097
Iter. 6: Coupled cluster CC2 energy : -195.6123689705669619
Iter. 7: Coupled cluster CC2 energy : -195.6123689657590603
CC2 energy converged to within 0.10D-07 is -195.612368965759
Final 2-norm of the CC vector function: 4.67471687D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.2803640429
Total MP2 energy: -195.6113551465
Total CC2 energy: -195.6123689658
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2461326512 33.9089943474
2 1.4184905018 38.5990900437
3 1.6170502370 44.0021752845
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.366236314595994
@@ 1 2 -194.193878463920413
@@ 1 3 -193.995318728805927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1884 %
Double Excitation Contribution : 0.8116 %
||T1||/||T2|| : 11.0547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.703231 |
| 7 7 | 1 1 | 34 | | 0.703231 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | -0.005084 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | 508 | -0.007007 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | 0.005084 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | 573 | 0.007007 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | 512 | 0.008279 |
| 6 2 6 2 | 2 1 1 1 | 33 16 | 544 | -0.004651 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | 577 | -0.004477 |
| 7 2 7 2 | 2 1 1 1 | 35 16 | 611 | 0.004185 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | 514 | 0.004477 |
| 6 3 6 3 | 2 1 1 1 | 33 18 | 546 | -0.004185 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | 579 | -0.008279 |
| 7 3 7 3 | 2 1 1 1 | 35 18 | 613 | 0.004651 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.008743 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.008743 |
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.016614 |
| 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | -0.006778 |
| 7 6 7 6 | 2 1 1 1 | 35 32 | 627 | 0.004736 |
| 7 6 7 6 | 1 2 1 1 | 34 33 | 594 | -0.004736 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.016614 |
| 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | 0.006778 |
| 6 2 5 1 | 1 1 2 3 | 15 5 | 740 | -0.003808 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | -0.008711 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | 771 | -0.005214 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | -0.004530 |
| 5 2 6 1 | 3 2 1 3 | 19 6 | 807 | 0.003635 |
| 6 1 5 2 | 1 1 2 1 | 15 7 | 742 | -0.004063 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | 0.008690 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | 0.004891 |
| 5 1 6 2 | 3 3 1 1 | 19 9 | 810 | -0.005735 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | -0.008809 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | -0.004800 |
| 5 4 6 3 | 3 1 1 1 | 19 12 | 813 | 0.005605 |
| 6 6 5 5 | 1 1 2 2 | 15 15 | 750 | 0.004481 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | 781 | -0.005054 |
| 5 6 6 5 | 2 1 1 2 | 18 15 | 798 | 0.004560 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | 0.006609 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | -0.010236 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.004421 |
| 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | 0.005660 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | 0.006386 |
| 5 5 6 6 | 3 2 1 1 | 19 18 | 819 | -0.004458 |
| 5 5 6 6 | 3 3 1 1 | 19 19 | 820 | -0.003935 |
| 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | -0.006781 |
| 7 3 5 1 | 1 1 2 3 | 15 5 | 1016 | 0.003808 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | 0.008711 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | 1064 | 0.005214 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | 0.004530 |
| 5 3 7 1 | 3 2 1 3 | 20 6 | 1102 | -0.003635 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | 0.008809 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | 0.004800 |
| 5 4 7 2 | 3 1 1 1 | 20 7 | 1103 | -0.005605 |
| 7 1 5 3 | 1 1 2 1 | 15 8 | 1019 | 0.004063 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | 0.008690 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | 0.004891 |
| 5 1 7 3 | 3 3 1 1 | 20 10 | 1106 | -0.005735 |
| 7 7 5 5 | 1 1 2 2 | 15 15 | 1026 | -0.004481 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | 0.010236 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | 1074 | 0.005054 |
| 5 7 7 5 | 2 1 1 2 | 19 15 | 1092 | -0.004560 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | 0.006609 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.004421 |
| 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | -0.005660 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | 0.006386 |
| 5 5 7 7 | 3 2 1 1 | 20 19 | 1115 | 0.004458 |
| 5 5 7 7 | 3 3 1 1 | 20 20 | 1116 | 0.003935 |
| 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | -0.006781 |
| 7 4 6 1 | 1 1 1 2 | 10 2 | 1229 | 0.004626 |
| 7 4 6 1 | 1 1 1 3 | 10 3 | 1230 | 0.004747 |
| 6 4 7 1 | 1 1 1 2 | 12 2 | 1250 | -0.004626 |
| 6 4 7 1 | 1 1 1 3 | 12 3 | 1251 | -0.004747 |
| 7 8 6 5 | 1 1 1 2 | 10 9 | 1236 | 0.005765 |
| 6 8 7 5 | 1 1 1 2 | 12 9 | 1257 | -0.005765 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1451 | -0.003853 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | 1452 | 0.005014 |
| 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | 0.008281 |
| 6 5 2 1 | 1 5 1 2 | 19 11 | 1455 | -0.004429 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.005918 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | -0.009077 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | 1490 | 0.003853 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | 1491 | -0.005014 |
| 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | -0.008281 |
| 7 5 3 1 | 1 5 1 2 | 21 11 | 1494 | 0.004429 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | 0.005918 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | 0.009077 |
| 2 5 6 1 | 1 2 1 2 | 33 8 | 1809 | -0.004069 |
| 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | -0.005643 |
| 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.006740 |
| 2 5 6 1 | 2 2 1 3 | 34 14 | 1848 | -0.004391 |
| 2 5 6 1 | 1 3 1 3 | 33 15 | 1816 | 0.003640 |
| 3 5 7 1 | 1 2 1 2 | 35 8 | 1876 | 0.004069 |
| 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | 0.005643 |
| 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | -0.006740 |
| 3 5 7 1 | 2 2 1 3 | 36 14 | 1917 | 0.004391 |
| 3 5 7 1 | 1 3 1 3 | 35 15 | 1883 | -0.003640 |
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | 0.015067 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | -0.011507 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | 1820 | -0.004863 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | -0.008921 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.014895 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | -0.014978 |
| 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | -0.015067 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | 0.011507 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | -0.014895 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | 0.014978 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | 1889 | 0.004863 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | 0.008921 |
| 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | 0.008245 |
| 2 1 6 5 | 2 2 1 2 | 34 29 | 1863 | -0.005052 |
| 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | -0.008245 |
| 3 1 7 5 | 2 2 1 2 | 36 29 | 1932 | 0.005052 |
| 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | 0.013633 |
| 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | -0.005214 |
| 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | 0.008043 |
| 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | -0.008043 |
| 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | -0.013633 |
| 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | 0.005214 |
| 6 6 1 1 | 2 1 3 3 | 6 5 | 1959 | -0.003629 |
| 5 6 2 1 | 4 1 1 3 | 10 5 | 1989 | 0.003607 |
| 8 6 3 1 | 1 1 1 3 | 13 5 | 2022 | -0.003670 |
| 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | -0.006581 |
| 1 6 6 1 | 3 1 1 3 | 20 5 | 2134 | 0.004340 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | 2195 | -0.004225 |
| 4 6 7 1 | 1 1 1 3 | 23 5 | 2197 | -0.006716 |
| 1 2 6 5 | 2 2 1 2 | 19 17 | 2127 | -0.004364 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | 0.003685 |
| 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | 0.006237 |
| 7 7 1 1 | 2 1 3 3 | 6 5 | 2235 | 0.003629 |
| 8 7 2 1 | 1 1 1 3 | 7 5 | 2241 | 0.003670 |
| 5 7 3 1 | 4 1 1 3 | 11 5 | 2275 | 0.003607 |
| 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | 0.006581 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | 2371 | 0.004225 |
| 4 7 6 1 | 1 1 1 3 | 18 5 | 2373 | 0.006716 |
| 1 7 7 1 | 3 1 1 3 | 21 5 | 2430 | 0.004340 |
| 1 3 7 5 | 2 2 1 2 | 20 17 | 2422 | 0.004364 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.003685 |
| 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | 0.006237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.003604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5463 %
Double Excitation Contribution : 1.4537 %
||T1||/||T2|| : 8.2334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.235830 |
| 5 5 | 1 2 | 26 | | 0.413905 |
| 6 6 | 1 1 | 32 | | 0.601263 |
| 7 7 | 1 1 | 34 | | 0.601263 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | 593 | -0.024904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2541 %
Double Excitation Contribution : 2.7459 %
||T1||/||T2|| : 5.9513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.848747 |
| 6 6 | 1 1 | 32 | | -0.277861 |
| 7 7 | 1 1 | 34 | | -0.277861 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.033592 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.054814 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.054814 |
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.037898 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.037898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033141
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1329917673 30.8302742875
2 1.1929848932 32.4627702867
3 1.4928022509 40.6212155976
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.479377198430285
@@ 1 2 -194.419384072516436
@@ 1 3 -194.119566714902277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7659 %
Double Excitation Contribution (+/-): 0.0984 % / 0.1358 %
||T1||/||T2|| : 20.6421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.686206 |
| 7 7 | 1 1 | 34 | | 0.686206 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.010769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199766
Printed all double excitations greater than 0.009678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7062 %
Double Excitation Contribution (+/-): 0.0936 % / 0.2002 %
||T1||/||T2|| : 18.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.702758 |
| 7 7 | 1 1 | 34 | | -0.702758 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.012942 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (-) 1502 | -0.011600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199706
Printed all double excitations greater than 0.010840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2770 %
Double Excitation Contribution (+/-): 0.2193 % / 0.5037 %
||T1||/||T2|| : 11.7182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.419595 |
| 5 5 | 1 2 | 26 | | 0.874685 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.018561 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.025191 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.018561 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.025191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017006
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6254091125 17.0182476475
2 1.6620074978 45.2255245830
3 2.0381910143 55.4619987825
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.986959853303006
@@ 2 2 -193.950361467940212
@@ 2 3 -193.574177951491976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0173 %
Double Excitation Contribution : 1.9827 %
||T1||/||T2|| : 7.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.988925 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.028876 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.046020 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.030562 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.063296 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.056130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2206 %
Double Excitation Contribution : 1.7794 %
||T1||/||T2|| : 7.4295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.983259 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.037480 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.042938 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.036855 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.030549 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033358 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.034092 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.033179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198213
Printed all double excitations greater than 0.026679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.4620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3034 %
Double Excitation Contribution : 3.6966 %
||T1||/||T2|| : 5.1041
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 | 7 | | 0.970648 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 1 1 3 | 12 11 | 242 | -0.073918 |
| 6 1 5 1 | 2 5 1 2 | 14 10 | 221 | 0.040041 |
| 6 1 5 1 | 2 1 1 3 | 14 11 | 244 | -0.064249 |
| 5 1 6 1 | 3 5 1 2 | 19 10 | 226 | -0.046065 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.052712 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.042783 |
| 5 1 2 5 | 4 1 1 2 | 10 28 | 1735 | -0.047813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196269
Printed all double excitations greater than 0.038453
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5935718848 16.1519126130
2 1.6234015341 44.1750028725
3 2.0138112665 54.7985920985
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.018797080976668
@@ 2 2 -193.988967431618931
@@ 2 3 -193.598557699279894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3535 %
Double Excitation Contribution (+/-): 0.2082 % / 0.4383 %
||T1||/||T2|| : 12.3970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.994244 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.030473 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025748 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.027628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.1750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4683 %
Double Excitation Contribution (+/-): 0.1417 % / 0.3900 %
||T1||/||T2|| : 13.6774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.981074 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.014620 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.019494 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.018051 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016218 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.016328 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.016111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 54.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7725 %
Double Excitation Contribution (+/-): 0.3379 % / 0.8896 %
||T1||/||T2|| : 8.9704
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 | 7 | | 0.983523 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 1 1 3 | 12 11 | (-) 242 | 0.036694 |
| 6 1 5 1 | 2 1 1 3 | 14 11 | (+) 244 | -0.028386 |
| 6 1 5 1 | 2 1 1 3 | 14 11 | (-) 244 | 0.032041 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.028071 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.022814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6254093618 17.0182544328
2 1.6620075380 45.2255256770
3 2.0381911260 55.4620018220
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.986959603946616
@@ 3 2 -193.950361427737533
@@ 3 3 -193.574177839791815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0173 %
Double Excitation Contribution : 1.9827 %
||T1||/||T2|| : 7.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.988925 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.056130 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.030563 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.063295 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.028876 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.046022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2206 %
Double Excitation Contribution : 1.7794 %
||T1||/||T2|| : 7.4295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.983259 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.036853 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.042939 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.037479 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.030549 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033179 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.034093 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.033358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198213
Printed all double excitations greater than 0.026679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.4620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3034 %
Double Excitation Contribution : 3.6966 %
||T1||/||T2|| : 5.1041
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 | 8 | | 0.970647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 2 3 | 3 12 | 256 | 0.040041 |
| 3 1 1 1 | 1 3 1 3 | 1 13 | 277 | -0.064248 |
| 3 1 1 1 | 1 3 2 3 | 3 13 | 279 | -0.073918 |
| 1 1 3 1 | 3 2 1 3 | 10 12 | 263 | -0.046066 |
| 7 1 1 5 | 2 3 1 2 | 2 30 | 1773 | -0.047812 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.042767 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.052721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196269
Printed all double excitations greater than 0.038453
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5935719536 16.1519144854
2 1.6234015729 44.1750039270
3 2.0138113480 54.7985943176
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.018797012167141
@@ 3 2 -193.988967392868062
@@ 3 3 -193.598557617728289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3535 %
Double Excitation Contribution (+/-): 0.2082 % / 0.4383 %
||T1||/||T2|| : 12.3970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.994244 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.027628 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.030472 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.1750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4683 %
Double Excitation Contribution (+/-): 0.1417 % / 0.3900 %
||T1||/||T2|| : 13.6774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.981074 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.018052 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.014621 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.019495 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016111 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.016328 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.016218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 54.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7725 %
Double Excitation Contribution (+/-): 0.3379 % / 0.8896 %
||T1||/||T2|| : 8.9703
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 | 8 | | -0.983523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 3 | 1 13 | (+) 277 | 0.028387 |
| 3 1 1 1 | 1 3 1 3 | 1 13 | (-) 277 | -0.032042 |
| 3 1 1 1 | 1 3 2 3 | 3 13 | (-) 279 | -0.036695 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.022816 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.028077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022159
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.421
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2324459794 33.5365610643
2 1.2461326838 33.9089952364
3 1.9739619297 53.7142364858
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.379922986329603
@@ 4 2 -194.366236281924500
@@ 4 3 -193.638407036026166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.5366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1065 %
Double Excitation Contribution : 0.8935 %
||T1||/||T2|| : 10.5320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.702227 |
| 7 6 | 1 1 | 10 | | -0.702227 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | 0.004142 |
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.008655 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.005253 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.004512 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008797 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004053 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008797 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.004865 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.004865 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.005716 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.005716 |
| 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | -0.004142 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.008655 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004053 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.008797 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.008797 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.005026 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | 0.004537 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010203 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.010203 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.005253 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004512 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.004865 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.004865 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005716 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.005716 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.010203 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.005026 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | -0.004537 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010203 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006364 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.004433 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.006364 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.006773 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.004433 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.006364 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006364 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.006773 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.006773 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.006773 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.004612 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.004612 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.004726 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.004726 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.005745 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.005042 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.006964 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.004726 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.008678 |
| 4 5 1 5 | 1 4 2 2 | 2 29 | 895 | -0.004047 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004612 |
| 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | -0.004797 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.005175 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.007016 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005745 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.005710 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.005042 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.006964 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.005316 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.014822 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.004726 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.004612 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.014822 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.005316 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.005745 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.007016 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.014822 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.014822 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.008678 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005745 |
| 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | 0.004797 |
| 8 7 5 7 | 1 1 2 1 | 9 34 | 967 | 0.004047 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.005710 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.005175 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.006532 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.004207 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.004207 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006690 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006690 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006532 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.004343 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.004207 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006690 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.004207 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006690 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.004343 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.006199 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.006199 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.006199 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.006199 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1632 | -0.004369 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011397 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.011375 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005870 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.008965 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.003802 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013376 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.006153 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.011375 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.004942 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008172 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013376 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011397 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.005241 |
| 4 5 5 1 | 1 3 2 3 | 9 15 | 1704 | 0.004369 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012915 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.003802 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013376 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.005241 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005870 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.004942 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008172 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013376 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012915 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.006153 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.008965 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.007855 |
| 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.004871 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.003937 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005443 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.009590 |
| 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.004683 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.003937 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.010501 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009619 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.004683 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.006470 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005443 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010824 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004376 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.006470 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.005033 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.010501 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.009590 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010824 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009619 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.007855 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004376 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005033 |
| 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.004871 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.004683 |
| 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.004683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.003781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0609 %
Double Excitation Contribution : 0.9391 %
||T1||/||T2|| : 10.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.702779 |
| 7 6 | 1 1 | 10 | | 0.702779 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.019418 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.019418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.7142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8137 %
Double Excitation Contribution : 3.1863 %
||T1||/||T2|| : 5.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.695089 |
| 3 2 | 1 1 | 4 | | -0.695089 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 1 1 3 | 7 11 | 666 | 0.041932 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.036176 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | 738 | 0.041932 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.036176 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.042140 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.042140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196788
Printed all double excitations greater than 0.035700
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
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 1.1929845969 32.4627622241
2 1.2329741723 33.5509339231
3 1.9499207666 53.0600431598
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.419384368812018
@@ 4 2 -194.379394793470624
@@ 4 3 -193.662448199128420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7062 %
Double Excitation Contribution (+/-): 0.0936 % / 0.2002 %
||T1||/||T2|| : 18.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.702758 |
| 7 6 | 1 1 | 10 | | 0.702758 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004290 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.003550 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.002237 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002256 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.003945 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (+) 134 | -0.002171 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003109 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004339 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004937 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003093 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004279 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002383 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002423 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002795 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.002862 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004290 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004937 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003093 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004279 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.003109 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004339 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.003215 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.002326 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.003419 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003263 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002535 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005034 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.003550 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.002237 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002256 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.003945 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (+) 443 | -0.002171 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002423 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002383 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002862 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002795 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002535 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005034 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003215 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002326 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.003419 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003263 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002184 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002757 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003157 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002184 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003157 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003374 |
| 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | 0.002678 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.002494 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003374 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005035 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005531 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005531 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005035 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.002486 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002711 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.003448 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002345 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.004284 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002295 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003666 |
| 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | -0.002437 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 911 | -0.002322 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.003389 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005757 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (+) 873 | 0.002205 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002857 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002799 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.002486 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002711 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.003448 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007590 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.002398 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.007847 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002345 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002295 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005096 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007590 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.002398 |
| 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | -0.002479 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.003389 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005757 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005096 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.007847 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.004284 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003666 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (+) 943 | -0.002205 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002857 |
| 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | -0.002437 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | 0.002479 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002799 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | (-) 983 | -0.002322 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003246 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003291 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003246 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003291 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003068 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002792 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003068 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005535 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005570 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.002889 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004786 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004383 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005007 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.002845 |
| 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002425 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.005570 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002417 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.002535 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004009 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006593 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005535 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.003372 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006702 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006593 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.003372 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.002889 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.002417 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | -0.002535 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004009 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005007 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006702 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.002845 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004786 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004383 |
| 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002425 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004519 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003610 |
| 8 1 1 5 | 1 3 2 2 | 2 30 | (-) 1892 | 0.002354 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002562 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004454 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002754 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005510 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004252 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002320 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003021 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002562 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.003926 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005149 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003021 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002479 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005510 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004454 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005149 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004252 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004519 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003610 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002479 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002754 |
| 3 3 6 7 | 2 1 1 1 | 11 35 | (-) 1966 | 0.002354 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.003926 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199706
Printed all double excitations greater than 0.002168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6738 %
Double Excitation Contribution (+/-): 0.1003 % / 0.2258 %
||T1||/||T2|| : 17.4816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.704302 |
| 7 6 | 1 1 | 10 | | -0.704302 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004355 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003733 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002340 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004223 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003136 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004344 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005065 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003136 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004344 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002391 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002391 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.002795 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002795 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.004355 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005065 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.003136 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004344 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | -0.003136 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004344 |
| 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | -0.004478 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.003292 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.002355 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003471 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003303 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003303 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.003733 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.002340 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004223 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002391 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002391 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002795 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002795 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003303 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003292 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002355 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.003471 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003303 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (+) 431 | 0.004447 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.002826 |
| 5 5 7 6 | 6 1 1 1 | 23 17 | (-) 391 | 0.002399 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.002826 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | (+) 455 | 0.002867 |
| 5 5 7 6 | 2 4 1 1 | 19 20 | (-) 456 | -0.003937 |
| 5 5 7 6 | 3 5 1 1 | 20 21 | (-) 480 | -0.002399 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 596 | 0.002313 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 598 | -0.002313 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005411 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005405 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | (-) 631 | 0.002370 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | (-) 633 | -0.002370 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005405 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005411 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | -0.002881 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.002529 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002752 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.003493 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002370 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004353 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002313 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003716 |
| 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | 0.002471 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 911 | 0.002385 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.003669 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.005916 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002881 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | 0.003074 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.002529 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002752 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.003493 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.007947 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | -0.002516 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.010237 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002370 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.002313 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.004630 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007947 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.002516 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | 0.002881 |
| 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | 0.002714 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.003669 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005916 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.004630 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010237 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.004353 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003716 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002881 |
| 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | -0.002471 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | 0.002714 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.003074 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | (-) 983 | -0.002385 |
| 7 6 1 1 | 1 1 3 3 | 5 5 | (-) 1081 | -0.002439 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | 0.003290 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003290 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.003652 |
| 1 1 7 6 | 5 1 1 1 | 23 18 | (-) 1398 | 0.002437 |
| 1 1 7 6 | 2 4 1 1 | 20 21 | (-) 1464 | -0.002437 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.005320 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005708 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002945 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.004907 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.004499 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005126 |
| 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | -0.002491 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005708 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002481 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.002602 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004102 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.008300 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005320 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.003632 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006882 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.008300 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | -0.003632 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.002945 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.002481 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002602 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004102 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005126 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.006882 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004907 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004499 |
| 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002491 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004828 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.003955 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002738 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | 0.004281 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | -0.002841 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005830 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004579 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | 0.002877 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003256 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002738 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.004679 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005701 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.003256 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | 0.002522 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005830 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004281 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005701 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004579 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004828 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003955 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002522 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002841 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004679 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199674
Printed all double excitations greater than 0.002284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0385 %
Double Excitation Contribution (+/-): 0.2458 % / 0.7157 %
||T1||/||T2|| : 10.1493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.700998 |
| 3 2 | 1 1 | 4 | | -0.700998 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 1 1 3 | 7 11 | (-) 666 | -0.020968 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (-) 738 | -0.020968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019611
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7398663963 20.1327887730
2 0.8084910823 22.0001614709
3 1.5196361773 41.3514038799
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.872502569486812
@@ 5 2 -194.803877883456153
@@ 5 3 -194.092732788459386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9246 %
Double Excitation Contribution : 1.0754 %
||T1||/||T2|| : 9.5910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.703020 |
| 3 7 | 1 1 | 35 | | 0.703020 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.021897 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.028068 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.021897 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.028068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8351 %
Double Excitation Contribution : 1.1649 %
||T1||/||T2|| : 9.2111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.701020 |
| 3 7 | 1 1 | 35 | | 0.701020 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.028450 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.028450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3145 %
Double Excitation Contribution : 2.6855 %
||T1||/||T2|| : 6.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.234648 |
| 5 1 | 1 3 | 13 | | 0.955322 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.054659 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.059443 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.059443 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.038757 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.034861 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.034637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197296
Printed all double excitations greater than 0.032775
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6687536474 18.1977124409
2 0.7103727841 19.3302267612
3 1.4527321048 39.5308514574
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.943615318371172
@@ 5 2 -194.901996181632427
@@ 5 3 -194.159636860975354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6929 %
Double Excitation Contribution (+/-): 0.0966 % / 0.2105 %
||T1||/||T2|| : 18.0171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.703099 |
| 3 7 | 1 1 | 35 | | 0.703099 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012625 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.012625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199693
Printed all double excitations greater than 0.011084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6587 %
Double Excitation Contribution (+/-): 0.0998 % / 0.2415 %
||T1||/||T2|| : 17.0877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.705249 |
| 3 7 | 1 1 | 35 | | -0.705249 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012959 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.012959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199658
Printed all double excitations greater than 0.011684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2427 %
Double Excitation Contribution (+/-): 0.2710 % / 0.4863 %
||T1||/||T2|| : 11.4474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.324409 |
| 5 1 | 1 3 | 13 | | 0.930089 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.024958 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.027761 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.024958 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.027761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017405
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7833816868 21.3169000631
2 1.1442729648 31.1372512867
3 1.6925080044 46.0554855861
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.828987278939280
@@ 6 2 -194.468096000941728
@@ 6 3 -193.919860961362360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4228 %
Double Excitation Contribution : 1.5772 %
||T1||/||T2|| : 7.8997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.988931 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.055019 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.045764 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.025232 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.029608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6904 %
Double Excitation Contribution : 1.3096 %
||T1||/||T2|| : 8.6810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.989119 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.032310 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.025554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7542 %
Double Excitation Contribution : 2.2458 %
||T1||/||T2|| : 6.5975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | 0.979178 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 1 3 1 1 | 1 19 | 649 | 0.044422 |
| 5 5 1 6 | 2 6 2 1 | 8 22 | 764 | 0.033361 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.036478 |
| 5 8 1 7 | 6 1 3 1 | 18 23 | 810 | 0.033648 |
| 6 5 1 5 | 1 6 3 1 | 5 25 | 1385 | -0.033292 |
| 5 5 2 5 | 2 5 1 1 | 8 24 | 1365 | 0.031812 |
| 5 5 2 5 | 1 6 1 1 | 7 25 | 1387 | -0.031817 |
| 3 5 6 7 | 2 4 1 1 | 11 21 | 2203 | 0.034993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029972
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7709471906 20.9785402088
2 1.0945612601 29.7845269898
3 1.6723372218 45.5066106721
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.841421775167021
@@ 6 2 -194.517807705665291
@@ 6 3 -193.940031743917928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5238 %
Double Excitation Contribution (+/-): 0.1344 % / 0.3418 %
||T1||/||T2|| : 14.4563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.995578 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.024624 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.019859 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.022920 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.014828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199523
Printed all double excitations greater than 0.013802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5774 %
Double Excitation Contribution (+/-): 0.1386 % / 0.2840 %
||T1||/||T2|| : 15.3496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.988663 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.015107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199577
Printed all double excitations greater than 0.013002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3793 %
Double Excitation Contribution (+/-): 0.1206 % / 0.5001 %
||T1||/||T2|| : 12.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | 0.974393 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 2 6 2 1 | 8 22 | (-) 764 | 0.016220 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.016480 |
| 5 8 1 7 | 6 1 3 1 | 18 23 | (-) 810 | 0.016352 |
| 6 5 1 5 | 1 6 3 1 | 5 25 | (-) 1385 | 0.016816 |
| 3 5 6 7 | 2 4 1 1 | 11 21 | (-) 2203 | -0.016685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015757
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7833816868 21.3169000631
2 1.1442729648 31.1372512867
3 1.6925080044 46.0554855861
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.828987278939309
@@ 7 2 -194.468096000941728
@@ 7 3 -193.919860961362360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4228 %
Double Excitation Contribution : 1.5772 %
||T1||/||T2|| : 7.8997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.988931 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.025232 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.029608 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.045764 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.055019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6904 %
Double Excitation Contribution : 1.3096 %
||T1||/||T2|| : 8.6810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.989119 |
+-----------------------------------------------------------------------------+
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.025554 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.032310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7542 %
Double Excitation Contribution : 2.2458 %
||T1||/||T2|| : 6.5975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | 0.979178 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 2 1 1 | 1 19 | 649 | 0.044422 |
| 5 5 1 7 | 2 5 2 1 | 8 22 | 764 | 0.033648 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.036478 |
| 5 5 1 7 | 6 6 3 1 | 18 23 | 810 | 0.033361 |
| 7 5 1 5 | 1 6 3 1 | 5 25 | 1684 | -0.031817 |
| 8 5 2 5 | 1 6 1 1 | 7 25 | 1686 | -0.033292 |
| 5 5 3 5 | 1 5 1 1 | 8 24 | 1664 | 0.031812 |
| 8 5 1 6 | 1 2 3 1 | 3 18 | 2156 | 0.034993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029972
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7709471906 20.9785402088
2 1.0945612601 29.7845269898
3 1.6723372218 45.5066106721
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.841421775167021
@@ 7 2 -194.517807705665291
@@ 7 3 -193.940031743917928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5238 %
Double Excitation Contribution (+/-): 0.1344 % / 0.3418 %
||T1||/||T2|| : 14.4563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.995578 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.019859 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.014828 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.022920 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.024624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199523
Printed all double excitations greater than 0.013802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5774 %
Double Excitation Contribution (+/-): 0.1386 % / 0.2840 %
||T1||/||T2|| : 15.3496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.988663 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.015107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199577
Printed all double excitations greater than 0.013002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3793 %
Double Excitation Contribution (+/-): 0.1206 % / 0.5001 %
||T1||/||T2|| : 12.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | 0.974393 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 5 2 1 | 8 22 | (-) 764 | 0.016352 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.016480 |
| 5 5 1 7 | 6 6 3 1 | 18 23 | (-) 810 | 0.016220 |
| 8 5 2 5 | 1 6 1 1 | 7 25 | (-) 1686 | 0.016816 |
| 8 5 1 6 | 1 2 3 1 | 3 18 | (-) 2156 | -0.016685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015757
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.890
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7398664748 20.1327909095
2 0.7427227375 20.2105137716
3 2.3215293013 63.1720257722
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.872502490971016
@@ 8 2 -194.869646228259910
@@ 8 3 -193.290839664463618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9246 %
Double Excitation Contribution : 1.0754 %
||T1||/||T2|| : 9.5910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.703023 |
| 3 6 | 1 1 | 10 | | 0.703017 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.026582 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.023383 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.023383 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.026583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9419 %
Double Excitation Contribution : 1.0581 %
||T1||/||T2|| : 9.6700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.703005 |
| 3 6 | 1 1 | 10 | | 0.703018 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.026569 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.022092 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.022092 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.026569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 63.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0023 %
Double Excitation Contribution : 99.9977 %
||T1||/||T2|| : 0.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.003037 |
| 3 6 | 1 1 | 10 | | 0.003037 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.707127 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.707069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199998
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.890
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7103727841 19.3302267612
2 0.7446544603 20.2630786218
3 2.3215261733 63.1719406558
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.901996181632427
@@ 8 2 -194.867714505497986
@@ 8 3 -193.290842792435058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6587 %
Double Excitation Contribution (+/-): 0.0998 % / 0.2415 %
||T1||/||T2|| : 17.0877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.705249 |
| 3 6 | 1 1 | 10 | | 0.705249 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012482 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.012482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199658
Printed all double excitations greater than 0.011684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6356 %
Double Excitation Contribution (+/-): 0.1064 % / 0.2581 %
||T1||/||T2|| : 16.5346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.705475 |
| 3 6 | 1 1 | 10 | | 0.705475 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012703 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199635
Printed all double excitations greater than 0.012074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 63.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0020 %
Double Excitation Contribution (+/-): 99.9980 % / 0.0000 %
||T1||/||T2|| : 0.0045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.002867 |
| 2 7 | 2 1 | 13 | | -0.001262 |
| 3 6 | 1 1 | 10 | | 0.002867 |
| 3 6 | 2 1 | 11 | | 0.001262 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.999990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000900
Printed all double excitations greater than 0.199998
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -195.6123689657590603
Iter. 1: Coupled cluster CCSD energy : -195.6144885377966034
Iter. 2: Coupled cluster CCSD energy : -195.6175899690502433
Iter. 3: Coupled cluster CCSD energy : -195.6175642443035088
Iter. 4: Coupled cluster CCSD energy : -195.6175671069569546
Iter. 5: Coupled cluster CCSD energy : -195.6175642991142070
Iter. 6: Coupled cluster CCSD energy : -195.6175630292444225
Iter. 7: Coupled cluster CCSD energy : -195.6175630147199911
Iter. 8: Coupled cluster CCSD energy : -195.6175629918219556
Iter. 9: Coupled cluster CCSD energy : -195.6175629904884943
CCSD energy converged to within 0.10D-07 is -195.617562990488
Final 2-norm of the CC vector function: 7.34238468D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.2803640429
Total RSTAR energy: -195.6123689658
Total CCSD energy: -195.6175629905
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2430633798 33.8254752258
2 1.4141570233 38.4811700935
3 1.5407258347 41.9252826501
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.374499610662838
@@ 1 2 -194.203405967216582
@@ 1 3 -194.076837155791907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.8255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8948 %
Double Excitation Contribution : 1.1052 %
||T1||/||T2|| : 9.4597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.702020 |
| 7 7 | 1 1 | 34 | | 0.702020 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | -0.006667 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | 508 | -0.008260 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | 0.006667 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | 573 | 0.008260 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | 512 | 0.014168 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | 577 | -0.004288 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | 514 | 0.004288 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | 579 | -0.014168 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.012001 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.012001 |
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.020187 |
| 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | -0.007701 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.020187 |
| 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | 0.007701 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | -0.009585 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | 771 | -0.009167 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | -0.005031 |
| 6 1 5 2 | 1 1 2 1 | 15 7 | 742 | -0.004652 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | 0.009358 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | 0.005264 |
| 5 1 6 2 | 3 3 1 1 | 19 9 | 810 | -0.006162 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | -0.009229 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | -0.005269 |
| 5 4 6 3 | 3 1 1 1 | 19 12 | 813 | 0.006136 |
| 6 6 5 5 | 1 1 2 2 | 15 15 | 750 | 0.005037 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | 781 | -0.008737 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | 0.007237 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | -0.011333 |
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.004471 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.006577 |
| 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | 0.006284 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | 0.007149 |
| 5 5 6 6 | 3 2 1 1 | 19 18 | 819 | -0.005223 |
| 5 5 6 6 | 3 3 1 1 | 19 19 | 820 | -0.004755 |
| 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | -0.007558 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | 0.009585 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | 1064 | 0.009167 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | 0.005031 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | 0.009229 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | 0.005269 |
| 5 4 7 2 | 3 1 1 1 | 20 7 | 1103 | -0.006136 |
| 7 1 5 3 | 1 1 2 1 | 15 8 | 1019 | 0.004652 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | 0.009358 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | 0.005264 |
| 5 1 7 3 | 3 3 1 1 | 20 10 | 1106 | -0.006162 |
| 7 7 5 5 | 1 1 2 2 | 15 15 | 1026 | -0.005037 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | 0.011333 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | 1074 | 0.008737 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | 0.007237 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.004471 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.006577 |
| 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | -0.006284 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | 0.007149 |
| 5 5 7 7 | 3 2 1 1 | 20 19 | 1115 | 0.005223 |
| 5 5 7 7 | 3 3 1 1 | 20 20 | 1116 | 0.004755 |
| 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | -0.007558 |
| 7 4 6 1 | 1 1 1 2 | 10 2 | 1229 | 0.005856 |
| 7 4 6 1 | 1 1 1 3 | 10 3 | 1230 | 0.006446 |
| 6 4 7 1 | 1 1 1 2 | 12 2 | 1250 | -0.005856 |
| 6 4 7 1 | 1 1 1 3 | 12 3 | 1251 | -0.006446 |
| 7 8 6 5 | 1 1 1 2 | 10 9 | 1236 | 0.007330 |
| 6 8 7 5 | 1 1 1 2 | 12 9 | 1257 | -0.007330 |
| 7 7 6 6 | 1 1 1 1 | 10 10 | 1237 | -0.004893 |
| 6 6 7 7 | 1 1 1 1 | 12 12 | 1260 | 0.004893 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | 1452 | 0.005016 |
| 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | 0.008657 |
| 6 5 2 1 | 1 5 1 2 | 19 11 | 1455 | -0.004352 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.005978 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | -0.008660 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | 1491 | -0.005016 |
| 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | -0.008657 |
| 7 5 3 1 | 1 5 1 2 | 21 11 | 1494 | 0.004352 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | 0.005978 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | 0.008660 |
| 2 5 6 1 | 1 2 1 2 | 33 8 | 1809 | -0.004245 |
| 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | -0.005665 |
| 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.005704 |
| 2 5 6 1 | 2 2 1 3 | 34 14 | 1848 | -0.004550 |
| 3 5 7 1 | 1 2 1 2 | 35 8 | 1876 | 0.004245 |
| 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | 0.005665 |
| 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | -0.005704 |
| 3 5 7 1 | 2 2 1 3 | 36 14 | 1917 | 0.004550 |
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | 0.015487 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | -0.011839 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | -0.009526 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.013959 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | -0.014197 |
| 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | -0.015487 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | 0.011839 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | -0.013959 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | 0.014197 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | 0.009526 |
| 2 1 6 5 | 1 1 1 2 | 33 28 | 1829 | -0.005121 |
| 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | 0.006062 |
| 2 1 6 5 | 2 2 1 2 | 34 29 | 1863 | -0.005280 |
| 3 1 7 5 | 1 1 1 2 | 35 28 | 1896 | 0.005121 |
| 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | -0.006062 |
| 3 1 7 5 | 2 2 1 2 | 36 29 | 1932 | 0.005280 |
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.020034 |
| 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | 0.014844 |
| 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | -0.005587 |
| 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | 0.007823 |
| 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | -0.007823 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.020034 |
| 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | -0.014844 |
| 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | 0.005587 |
| 6 6 1 1 | 2 1 3 3 | 6 5 | 1959 | -0.004339 |
| 5 6 2 1 | 4 1 1 3 | 10 5 | 1989 | 0.004225 |
| 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | -0.007703 |
| 1 6 6 1 | 3 1 1 3 | 20 5 | 2134 | 0.005304 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | 2195 | -0.005138 |
| 4 6 7 1 | 1 1 1 3 | 23 5 | 2197 | -0.008274 |
| 1 2 6 5 | 2 1 1 2 | 19 16 | 2126 | -0.005450 |
| 1 2 6 5 | 2 2 1 2 | 19 17 | 2127 | -0.005448 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | 0.007081 |
| 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | 0.008474 |
| 7 7 1 1 | 2 1 3 3 | 6 5 | 2235 | 0.004339 |
| 5 7 3 1 | 4 1 1 3 | 11 5 | 2275 | 0.004225 |
| 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | 0.007703 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | 2371 | 0.005138 |
| 4 7 6 1 | 1 1 1 3 | 18 5 | 2373 | 0.008274 |
| 1 7 7 1 | 3 1 1 3 | 21 5 | 2430 | 0.005304 |
| 1 3 7 5 | 2 1 1 2 | 20 16 | 2421 | 0.005450 |
| 1 3 7 5 | 2 2 1 2 | 20 17 | 2422 | 0.005448 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.007081 |
| 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | 0.008474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.004205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5555 %
Double Excitation Contribution : 2.4445 %
||T1||/||T2|| : 6.3173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.239138 |
| 5 5 | 1 2 | 26 | | 0.435465 |
| 6 6 | 1 1 | 32 | | 0.589508 |
| 7 7 | 1 1 | 34 | | 0.589508 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.050215 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.050215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0840 %
Double Excitation Contribution : 98.9160 %
||T1||/||T2|| : 0.1047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.046911 |
| 3 3 | 1 1 | 18 | | 0.046911 |
| 5 5 | 1 2 | 26 | | 0.029158 |
| 6 6 | 1 1 | 32 | | -0.052376 |
| 7 7 | 1 1 | 34 | | -0.052376 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.407049 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.407049 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | -0.771129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.020823
Printed all double excitations greater than 0.198913
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1297561680 30.7422291499
2 1.1902629869 32.3887034483
3 1.4872918193 40.4712691281
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.487806822528654
@@ 1 2 -194.427300003556041
@@ 1 3 -194.130271171158967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.7422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7389 %
Double Excitation Contribution (+/-): 0.1088 % / 0.1524 %
||T1||/||T2|| : 19.5433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.685997 |
| 7 7 | 1 1 | 34 | | 0.685997 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199739
Printed all double excitations greater than 0.010220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6504 %
Double Excitation Contribution (+/-): 0.0913 % / 0.2584 %
||T1||/||T2|| : 16.8823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.702364 |
| 7 7 | 1 1 | 34 | | -0.702364 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.014922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.011826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1199 %
Double Excitation Contribution (+/-): 0.2169 % / 0.6632 %
||T1||/||T2|| : 10.6124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.425166 |
| 5 5 | 1 2 | 26 | | 0.870923 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.027355 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.027355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018763
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6270734300 17.0635360305
2 1.6540726166 45.0096054821
3 1.6608198417 45.1932068156
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.990489560529653
@@ 2 2 -193.963490373866250
@@ 2 3 -193.956743148804861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7337 %
Double Excitation Contribution : 2.2663 %
||T1||/||T2|| : 6.5669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.987405 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.052688 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.032714 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.069347 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.054027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9925 %
Double Excitation Contribution : 18.0075 %
||T1||/||T2|| : 2.1338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.897417 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.294515 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.249965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.181099
Printed all double excitations greater than 0.084870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.1932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7582 %
Double Excitation Contribution : 80.2418 %
||T1||/||T2|| : 0.4962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.440182 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.588697 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.630774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.088900
Printed all double excitations greater than 0.179156
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5952266435 16.1969408886
2 1.6165037549 43.9873047507
3 1.6309090111 44.3792917120
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.022336346975891
@@ 2 2 -194.001059235614832
@@ 2 3 -193.986653979407151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3422 %
Double Excitation Contribution (+/-): 0.1716 % / 0.4862 %
||T1||/||T2|| : 12.2891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.994074 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.032299 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.022695 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.027578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 43.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3666 %
Double Excitation Contribution (+/-): 0.2903 % / 1.3430 %
||T1||/||T2|| : 7.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.974728 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.073499 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.040358 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.041980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2961 %
Double Excitation Contribution (+/-): 32.9781 % / 56.7258 %
||T1||/||T2|| : 0.3388
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 | 7 | | -0.067763 |
| 2 1 | 1 3 | 5 | | 0.308167 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.564654 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.562883 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | -0.211846 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.417276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.064175
Printed all double excitations greater than 0.189424
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6270734298 17.0635360269
2 1.6540726164 45.0096054759
3 1.6608198417 45.1932068160
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.990489560660023
@@ 3 2 -193.963490374091776
@@ 3 3 -193.956743148790252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7337 %
Double Excitation Contribution : 2.2663 %
||T1||/||T2|| : 6.5669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.987405 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.054027 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.032714 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.069347 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.052688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9925 %
Double Excitation Contribution : 18.0075 %
||T1||/||T2|| : 2.1338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.897417 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.294522 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.249958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.181099
Printed all double excitations greater than 0.084870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.1932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7582 %
Double Excitation Contribution : 80.2418 %
||T1||/||T2|| : 0.4962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.440182 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.588717 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | -0.630754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.088900
Printed all double excitations greater than 0.179156
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5952266435 16.1969408892
2 1.6165037550 43.9873047552
3 1.6309090110 44.3792917093
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.022336346955797
@@ 3 2 -194.001059235451635
@@ 3 3 -193.986653979505917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3422 %
Double Excitation Contribution (+/-): 0.1716 % / 0.4862 %
||T1||/||T2|| : 12.2891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.994074 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.027578 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.032299 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.022695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 43.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3666 %
Double Excitation Contribution (+/-): 0.2903 % / 1.3430 %
||T1||/||T2|| : 7.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.974728 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.073499 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.040358 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.041979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2961 %
Double Excitation Contribution (+/-): 32.9781 % / 56.7258 %
||T1||/||T2|| : 0.3388
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 | 8 | | 0.067763 |
| 3 1 | 1 3 | 5 | | -0.308167 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.211834 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.564666 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.562883 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.417264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.064175
Printed all double excitations greater than 0.189424
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2297211627 33.4624150295
2 1.2430635870 33.8254808637
3 1.5557273150 42.3334936956
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.387841827782779
@@ 4 2 -194.374499403472953
@@ 4 3 -194.061835675443291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7996 %
Double Excitation Contribution : 1.2004 %
||T1||/||T2|| : 9.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.700944 |
| 7 6 | 1 1 | 10 | | -0.700944 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009600 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.008689 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005140 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009347 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004595 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009347 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005402 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005402 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006319 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006319 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009600 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004595 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009347 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009347 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008201 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011382 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011382 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.008689 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005140 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005402 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005402 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006319 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006319 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011382 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008201 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011382 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007266 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.004949 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007266 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007595 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.004949 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007266 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007266 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007595 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007595 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007595 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.005845 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.005845 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.005545 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.006476 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.006476 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.005545 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007350 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006473 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008232 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.006476 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.011466 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.005845 |
| 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | -0.004439 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.004594 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.009926 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007350 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.005339 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006473 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.008232 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.007308 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.017998 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.006476 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.005845 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.017998 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.007308 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007350 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.009926 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.017998 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.017998 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.011466 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007350 |
| 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | 0.004439 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.005339 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.004594 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.004484 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.004484 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007654 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005143 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005143 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.008337 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.008337 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007654 |
| 1 2 7 5 | 1 1 1 2 | 19 16 | 1348 | -0.005132 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005381 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005143 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.008337 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005143 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.008337 |
| 3 1 5 6 | 1 3 2 1 | 16 20 | 1437 | 0.005132 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005381 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008815 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.008815 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008815 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.008815 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011172 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.011720 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005892 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.008529 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013559 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.007619 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.011720 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.004988 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008509 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013559 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011172 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.007344 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013079 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013559 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.007344 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005892 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.004988 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008509 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013559 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013079 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.007619 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.008529 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.005214 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005509 |
| 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.004487 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005391 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.007509 |
| 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.004936 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.007785 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.014549 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009406 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.004936 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.005473 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005391 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.014549 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011378 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004609 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.005473 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.005273 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.007785 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007509 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011378 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.014549 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009406 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.005214 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005509 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.014549 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004609 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005273 |
| 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.004487 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.004936 |
| 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.004936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.004383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6387 %
Double Excitation Contribution : 1.3613 %
||T1||/||T2|| : 8.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.701110 |
| 7 6 | 1 1 | 10 | | 0.701110 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.025050 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.025050 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.023686 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.023686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0046 %
Double Excitation Contribution : 99.9954 %
||T1||/||T2|| : 0.0068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.004739 |
| 7 6 | 1 1 | 10 | | 0.004739 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.909357 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.363917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1902636576 32.3887216975
2 1.2292115848 33.4485487096
3 1.5664479422 42.6252167997
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.427299332911446
@@ 4 2 -194.388351405676843
@@ 4 3 -194.051115048302194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6504 %
Double Excitation Contribution (+/-): 0.0913 % / 0.2584 %
||T1||/||T2|| : 16.8825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.702364 |
| 7 6 | 1 1 | 10 | | 0.702364 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004682 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.003895 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.003245 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002678 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.003862 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002956 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004675 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004634 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003002 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004488 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002553 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002688 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003028 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003180 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004682 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004634 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003002 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004488 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002956 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004675 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004001 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.002442 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.004034 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003475 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002455 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005652 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.003895 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.003245 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002678 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.003862 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002688 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002553 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003180 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003028 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002455 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005652 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004001 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002442 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.004034 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003475 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002422 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002749 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003595 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002422 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003595 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003773 |
| 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | 0.002658 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.002420 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003773 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004670 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005482 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005482 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004670 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003348 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002719 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004287 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003248 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.005990 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002918 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003538 |
| 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | -0.002371 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.004633 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005643 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003687 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002669 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.003348 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002719 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004287 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007436 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.003143 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010454 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003248 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002918 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.004465 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007436 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003143 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004633 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005643 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.004465 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010454 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.005990 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003538 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003687 |
| 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | -0.002371 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002669 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003766 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002546 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002496 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004164 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003766 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002768 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002546 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004164 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002496 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002768 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004337 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003484 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004337 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005425 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005866 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003018 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004453 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004277 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004577 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.003401 |
| 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002500 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.005866 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002442 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004217 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006679 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005425 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.004705 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006947 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006679 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.004705 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003018 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.002442 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004217 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004577 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006947 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.003401 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004453 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004277 |
| 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002500 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | -0.002891 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.005045 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002522 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003522 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002868 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005027 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.002947 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004190 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002440 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002522 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.007470 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004153 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005458 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002720 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005027 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003522 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005458 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.002947 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004190 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | -0.002891 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.005045 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.007470 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002720 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002868 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004153 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.002365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5766 %
Double Excitation Contribution (+/-): 0.0991 % / 0.3243 %
||T1||/||T2|| : 15.3357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.703761 |
| 7 6 | 1 1 | 10 | | -0.703761 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.014100 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.014100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199576
Printed all double excitations greater than 0.013014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1993 %
Double Excitation Contribution (+/-): 0.0075 % / 99.7932 %
||T1||/||T2|| : 0.0447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.030779 |
| 3 2 | 1 1 | 4 | | 0.030779 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.501527 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.486740 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.501527 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.486740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.008929
Printed all double excitations greater than 0.199801
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7372731110 20.0622218912
2 0.8048299940 21.9005381892
3 1.5211265977 41.3919602811
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.880289879485531
@@ 5 2 -194.812732996535544
@@ 5 3 -194.096436392821090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5851 %
Double Excitation Contribution : 1.4149 %
||T1||/||T2|| : 8.3472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.701785 |
| 3 7 | 1 1 | 35 | | 0.701785 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.026518 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.038774 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026518 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.038774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4996 %
Double Excitation Contribution : 1.5004 %
||T1||/||T2|| : 8.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.699795 |
| 3 7 | 1 1 | 35 | | 0.699795 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.026107 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.037665 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026107 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.037665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8217 %
Double Excitation Contribution : 3.1783 %
||T1||/||T2|| : 5.5194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.251583 |
| 5 1 | 1 3 | 13 | | 0.948205 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.056845 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.057350 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.057350 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.041618 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.038896 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.039821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035656
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6657636856 18.1163514407
2 0.7081473584 19.2696698466
3 1.4518428268 39.5066529733
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.951799304932280
@@ 5 2 -194.909415632092816
@@ 5 3 -194.165720163662002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6529 %
Double Excitation Contribution (+/-): 0.0935 % / 0.2536 %
||T1||/||T2|| : 16.9432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.702936 |
| 3 7 | 1 1 | 35 | | 0.702936 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014659 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199653
Printed all double excitations greater than 0.011784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6108 %
Double Excitation Contribution (+/-): 0.0875 % / 0.3018 %
||T1||/||T2|| : 15.9977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.705047 |
| 3 7 | 1 1 | 35 | | -0.705047 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.013039 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014887 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.013039 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1394 %
Double Excitation Contribution (+/-): 0.2393 % / 0.6213 %
||T1||/||T2|| : 10.7331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.342537 |
| 5 1 | 1 3 | 13 | | 0.922712 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.022667 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.028091 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.022667 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.028091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018554
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7796831628 21.2162581046
2 1.1420097039 31.0756648235
3 1.5110491000 41.1177376202
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.837879827701130
@@ 6 2 -194.475553286619459
@@ 6 3 -194.106513890487633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8599 %
Double Excitation Contribution : 2.1401 %
||T1||/||T2|| : 6.7622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.986024 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.033227 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.037267 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.067169 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.047862 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.033416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.029258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2894 %
Double Excitation Contribution : 1.7106 %
||T1||/||T2|| : 7.5802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.987094 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.037821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0072 %
Double Excitation Contribution : 98.9928 %
||T1||/||T2|| : 0.1009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.027030 |
| 2 5 | 1 2 | 16 | | 0.078833 |
| 5 2 | 1 1 | 7 | | -0.054796 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.735293 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.618398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.020072
Printed all double excitations greater than 0.198990
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7682722389 20.9057510693
2 1.0921080326 29.7177712729
3 1.4844867038 40.3949380524
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.849290751633646
@@ 6 2 -194.525454957923955
@@ 6 3 -194.133076286661748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4428 %
Double Excitation Contribution (+/-): 0.1190 % / 0.4382 %
||T1||/||T2|| : 13.3594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.995104 |
+-----------------------------------------------------------------------------+
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.015082 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.027495 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017379 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.024760 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.018476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.1412 % / 0.3796 %
||T1||/||T2|| : 13.8209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.988197 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6921 %
Double Excitation Contribution (+/-): 12.5756 % / 85.7324 %
||T1||/||T2|| : 0.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | 0.116660 |
| 5 2 | 1 1 | 7 | | 0.054672 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.561690 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.349084 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.708290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.026016
Printed all double excitations greater than 0.198301
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7796831628 21.2162581046
2 1.1420097039 31.0756648235
3 1.5110491000 41.1177376202
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.837879827701130
@@ 7 2 -194.475553286619459
@@ 7 3 -194.106513890487633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8599 %
Double Excitation Contribution : 2.1401 %
||T1||/||T2|| : 6.7622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.986024 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.037267 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.033227 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.033416 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.047862 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.067169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.029258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2894 %
Double Excitation Contribution : 1.7106 %
||T1||/||T2|| : 7.5802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.987094 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.037821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0072 %
Double Excitation Contribution : 98.9928 %
||T1||/||T2|| : 0.1009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.027030 |
| 3 5 | 1 2 | 16 | | 0.078833 |
| 5 3 | 1 1 | 8 | | -0.054796 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.735293 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.618398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.020072
Printed all double excitations greater than 0.198990
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7682722389 20.9057510693
2 1.0921080326 29.7177712729
3 1.4844867038 40.3949380524
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.849290751633646
@@ 7 2 -194.525454957923955
@@ 7 3 -194.133076286661719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4428 %
Double Excitation Contribution (+/-): 0.1190 % / 0.4382 %
||T1||/||T2|| : 13.3594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.995104 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.015082 |
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017379 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.018476 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.024760 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.027495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.1412 % / 0.3796 %
||T1||/||T2|| : 13.8209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.988197 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6921 %
Double Excitation Contribution (+/-): 12.5756 % / 85.7324 %
||T1||/||T2|| : 0.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | 0.116660 |
| 5 3 | 1 1 | 8 | | 0.054672 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.561690 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.349084 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.708290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.026016
Printed all double excitations greater than 0.198301
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7372731114 20.0622219018
2 0.7398713927 20.1329247318
3 1.6083759670 43.7661363925
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.880289879093681
@@ 8 2 -194.877691597820444
@@ 8 3 -194.009187023474965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5851 %
Double Excitation Contribution : 1.4149 %
||T1||/||T2|| : 8.3472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.701785 |
| 3 6 | 1 1 | 10 | | 0.701785 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.034078 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.026462 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.026462 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.034078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6253 %
Double Excitation Contribution : 1.3747 %
||T1||/||T2|| : 8.4700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.701857 |
| 3 6 | 1 1 | 10 | | 0.701857 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.033935 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.024650 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.024650 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.033935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.7661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0062 %
Double Excitation Contribution : 99.9938 %
||T1||/||T2|| : 0.0079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.005427 |
| 3 6 | 1 1 | 10 | | 0.005427 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.702611 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.702606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7081473584 19.2696698466
2 0.7420902104 20.1933018349
3 1.5769818262 42.9118583657
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.909415632092845
@@ 8 2 -194.875472780043424
@@ 8 3 -194.040581164258526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6108 %
Double Excitation Contribution (+/-): 0.0875 % / 0.3018 %
||T1||/||T2|| : 15.9977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.705047 |
| 3 6 | 1 1 | 10 | | 0.705047 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015300 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.012625 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.012625 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5788 %
Double Excitation Contribution (+/-): 0.0948 % / 0.3263 %
||T1||/||T2|| : 15.3765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.705242 |
| 3 6 | 1 1 | 10 | | 0.705242 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015384 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013427 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.013427 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.015384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.012979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0018 %
Double Excitation Contribution (+/-): 98.4894 % / 1.5088 %
||T1||/||T2|| : 0.0042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.002754 |
| 3 6 | 1 1 | 10 | | 0.002754 |
| 6 3 | 1 1 | 6 | | -0.001118 |
| 7 2 | 1 1 | 4 | | 0.001118 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.986953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.000841
Printed all double excitations greater than 0.199998
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -195.6175629904884943
Iter. 1: Coupled cluster CC3 energy : -195.6210013641301657
Iter. 2: Coupled cluster CC3 energy : -195.6208542525895382
Iter. 3: Coupled cluster CC3 energy : -195.6208900947197549
Iter. 4: Coupled cluster CC3 energy : -195.6208928335619532
Iter. 5: Coupled cluster CC3 energy : -195.6208924605167851
Iter. 6: Coupled cluster CC3 energy : -195.6208925099386704
Iter. 7: Coupled cluster CC3 energy : -195.6208925111205303
CC3 energy converged to within 0.10D-07 is -195.620892511121
Final 2-norm of the CC vector function: 3.66273918D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.2803640429
Total RSTAR energy: -195.6175629905
Total CC3 energy: -195.6208925111
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.540726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2420705430 33.7984587606
2 1.3537133454 36.8364139512
3 1.3826576688 37.6240290571
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.378821968151840
@@ 1 2 -194.267179165745176
@@ 1 3 -194.238234842299164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8002 %
Double Excitation Contribution : 1.1998 %
||T1||/||T2|| : 9.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.701653 |
| 7 7 | 1 1 | 34 | | 0.701653 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.024454 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.024454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0064 %
Double Excitation Contribution : 99.9936 %
||T1||/||T2|| : 0.0080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.005613 |
| 7 7 | 1 1 | 34 | | 0.005613 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.650096 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.650096 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | 0.223337 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.223337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.5770 %
Double Excitation Contribution : 64.4230 %
||T1||/||T2|| : 0.7431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.362211 |
| 6 6 | 1 1 | 32 | | 0.318833 |
| 7 7 | 1 1 | 34 | | 0.318833 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.514954 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.514954 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.177109 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.177109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.119293
Printed all double excitations greater than 0.160528
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= 1.382658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.242119 33.799777
2 1.361958 37.060764
3 1.388300 37.777575
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= 1.388300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.242118 33.799748
2 1.361677 37.053120
3 1.388118 37.772617
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= 1.388118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.242118 33.799749
2 1.361686 37.053357
3 1.388123 37.772739
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -194.232769865777726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8041 %
Double Excitation Contribution : 1.1959 %
||T1||/||T2|| : 9.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.701666 |
| 7 7 | 1 1 | 34 | | 0.701666 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.024292 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.024292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0031 %
Double Excitation Contribution : 99.9969 %
||T1||/||T2|| : 0.0056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.003884 |
| 7 7 | 1 1 | 34 | | 0.003884 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.649296 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.649296 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | 0.224818 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.224818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.1620 %
Double Excitation Contribution : 55.8380 %
||T1||/||T2|| : 0.8893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.137263 |
| 5 5 | 1 2 | 26 | | 0.384523 |
| 6 6 | 1 1 | 32 | | 0.364166 |
| 7 7 | 1 1 | 34 | | 0.364166 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.477072 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.477072 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.165463 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.165463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.132909
Printed all double excitations greater than 0.149450
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= 1.361686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.242123 33.799888
2 1.362993 37.088915
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= 1.362993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.242123 33.799881
2 1.362931 37.087244
Converged root to diff. 0.000061 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -194.257961323226027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8042 %
Double Excitation Contribution : 1.1958 %
||T1||/||T2|| : 9.0899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.701666 |
| 7 7 | 1 1 | 34 | | 0.701666 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.024292 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.024292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0872 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 6 | 1 1 | 32 | | -0.003641 |
| 7 7 | 1 1 | 34 | | 0.003641 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.649178 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.649178 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | 0.225014 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.225014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199997
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.242123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.242159 33.800876
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -194.378733148092607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8074 %
Double Excitation Contribution : 1.1926 %
||T1||/||T2|| : 9.1023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.701678 |
| 7 7 | 1 1 | 34 | | 0.701678 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.024127 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.024127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021841
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.487292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1301147170 30.7519857660
2 1.1897364875 32.3743766693
3 1.4548381853 39.5881608235
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.490777794107117
@@ 1 2 -194.431156023646849
@@ 1 3 -194.166054325820028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7246 %
Double Excitation Contribution (+/-): 0.1145 % / 0.1609 %
||T1||/||T2|| : 19.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.686427 |
| 7 7 | 1 1 | 34 | | 0.686427 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199724
Printed all double excitations greater than 0.010495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6268 %
Double Excitation Contribution (+/-): 0.0975 % / 0.2757 %
||T1||/||T2|| : 16.3385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.702285 |
| 7 7 | 1 1 | 34 | | -0.702285 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015113 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.012381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199626
Printed all double excitations greater than 0.012218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1572 %
Double Excitation Contribution (+/-): 0.0069 % / 99.8359 %
||T1||/||T2|| : 0.0397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.024281 |
| 3 3 | 1 1 | 18 | | -0.024281 |
| 6 6 | 1 1 | 32 | | 0.013834 |
| 7 7 | 1 1 | 34 | | -0.013834 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.991860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.007929
Printed all double excitations greater than 0.199843
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= 1.454838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.130109 30.751830
2 1.189737 32.374392
3 1.455563 39.607878
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= 1.455563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.130109 30.751833
2 1.189737 32.374392
3 1.455547 39.607440
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -194.165345814258160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7246 %
Double Excitation Contribution (+/-): 0.1145 % / 0.1609 %
||T1||/||T2|| : 19.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.686427 |
| 7 7 | 1 1 | 34 | | 0.686427 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199724
Printed all double excitations greater than 0.010495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6268 %
Double Excitation Contribution (+/-): 0.0975 % / 0.2757 %
||T1||/||T2|| : 16.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.702285 |
| 7 7 | 1 1 | 34 | | -0.702285 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015114 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.012380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199626
Printed all double excitations greater than 0.012218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1567 %
Double Excitation Contribution (+/-): 0.0069 % / 99.8364 %
||T1||/||T2|| : 0.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.024279 |
| 3 3 | 1 1 | 18 | | -0.024279 |
| 6 6 | 1 1 | 32 | | 0.013754 |
| 7 7 | 1 1 | 34 | | -0.013754 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.991846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.007918
Printed all double excitations greater than 0.199843
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= 1.189737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.130094 30.751434
2 1.189777 32.375486
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -194.431115257150282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7255 %
Double Excitation Contribution (+/-): 0.1141 % / 0.1605 %
||T1||/||T2|| : 19.0597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.686397 |
| 7 7 | 1 1 | 34 | | 0.686397 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199725
Printed all double excitations greater than 0.010479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6281 %
Double Excitation Contribution (+/-): 0.0972 % / 0.2748 %
||T1||/||T2|| : 16.3665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.702285 |
| 7 7 | 1 1 | 34 | | -0.702285 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015076 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.012288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199628
Printed all double excitations greater than 0.012197
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.130094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.130096 30.751466
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -194.490796899648814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7256 %
Double Excitation Contribution (+/-): 0.1140 % / 0.1604 %
||T1||/||T2|| : 19.0646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.686393 |
| 7 7 | 1 1 | 34 | | 0.686393 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199725
Printed all double excitations greater than 0.010476
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.660820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6338226987 17.2471929745
2 1.5257783867 41.5185419000
3 1.6133477734 43.9014261260
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.987069812449448
@@ 2 2 -194.095114124412703
@@ 2 3 -194.007544737731024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3840 %
Double Excitation Contribution : 2.6160 %
||T1||/||T2|| : 6.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.985593 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.058144 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.036027 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.075463 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0612 %
Double Excitation Contribution : 99.9388 %
||T1||/||T2|| : 0.0248
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 | 7 | | 0.016510 |
| 2 1 | 1 3 | 5 | | -0.017243 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.618558 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.747975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.004949
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2031 %
Double Excitation Contribution : 97.7969 %
||T1||/||T2|| : 0.1501
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 | 7 | | 0.076782 |
| 2 1 | 1 3 | 5 | | -0.116946 |
| 5 6 | 1 1 | 17 | | -0.036749 |
| 5 6 | 2 1 | 18 | | -0.030311 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.725193 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.622118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.029686
Printed all double excitations greater than 0.197785
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= 1.613348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633718 17.244340
2 1.527231 41.558071
3 1.583567 43.091043
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= 1.583567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633652 17.242552
2 1.528122 41.582317
3 1.584416 43.114139
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= 1.584416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633654 17.242607
2 1.528098 41.581668
3 1.584392 43.113486
Converged root to diff. 0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -194.036501009487125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3913 %
Double Excitation Contribution : 2.6087 %
||T1||/||T2|| : 6.1101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.985631 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.058029 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.035956 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.075344 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.032303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0633 %
Double Excitation Contribution : 99.9367 %
||T1||/||T2|| : 0.0252
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 | 7 | | 0.016717 |
| 2 1 | 1 3 | 5 | | -0.017613 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.619872 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.746860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.005033
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0001 %
Double Excitation Contribution : 99.9999 %
||T1||/||T2|| : 0.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 20 | | -0.000620 |
| 8 7 | 1 1 | 23 | | -0.000621 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.487315 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | 0.487322 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.487320 |
| 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | 0.487318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.200000
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= 1.528098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633535 17.239357
2 1.529747 41.626523
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= 1.529747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633539 17.239461
2 1.529702 41.625298
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -194.091190916892202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3964 %
Double Excitation Contribution : 2.6036 %
||T1||/||T2|| : 6.1162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.985657 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.057950 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.035906 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.075263 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0648 %
Double Excitation Contribution : 99.9352 %
||T1||/||T2|| : 0.0255
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 | 7 | | 0.016862 |
| 2 1 | 1 3 | 5 | | -0.017879 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.620791 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.746079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.005092
Printed all double excitations greater than 0.199935
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632062 17.199278
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.632062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632060 17.199219
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -194.988832824480767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4622 %
Double Excitation Contribution : 2.5378 %
||T1||/||T2|| : 6.1972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.985996 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.056899 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.035254 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.074115 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.058398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031861
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.630909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6023693827 16.3913047100
2 1.5005923422 40.8331947667
3 1.5171095679 41.2826513421
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.018523128380764
@@ 2 2 -194.120300168899661
@@ 2 3 -194.103782943172007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2405 %
Double Excitation Contribution (+/-): 0.1985 % / 0.5610 %
||T1||/||T2|| : 11.4308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.993498 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.017841 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.035297 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025270 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.8332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2496 %
Double Excitation Contribution (+/-): 56.2236 % / 43.5269 %
||T1||/||T2|| : 0.0500
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 | 7 | | -0.040790 |
| 2 1 | 1 3 | 5 | | -0.027769 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.494578 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.738936 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | -0.311784 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.266709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.009992
Printed all double excitations greater than 0.199750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1852 %
Double Excitation Contribution (+/-): 10.2110 % / 89.6037 %
||T1||/||T2|| : 0.0431
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 | 7 | | -0.035389 |
| 2 1 | 1 3 | 5 | | -0.021968 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.305450 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.313638 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.415307 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.766278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.008608
Printed all double excitations greater than 0.199815
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= 1.517110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602111 16.384266
2 1.503890 40.922929
3 1.520479 41.374328
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= 1.520479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602120 16.384532
2 1.503795 40.920357
3 1.520382 41.371693
Converged root to diff. 0.000097 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -194.100510730894626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2436 %
Double Excitation Contribution (+/-): 0.1976 % / 0.5588 %
||T1||/||T2|| : 11.4545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.993515 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.017787 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.035209 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025185 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2631 %
Double Excitation Contribution (+/-): 55.5206 % / 44.2163 %
||T1||/||T2|| : 0.0514
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 | 7 | | -0.041608 |
| 2 1 | 1 3 | 5 | | -0.028885 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.499082 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.734203 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | -0.308209 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.274681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.010259
Printed all double excitations greater than 0.199737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1861 %
Double Excitation Contribution (+/-): 10.7580 % / 89.0558 %
||T1||/||T2|| : 0.0432
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 | 7 | | -0.035237 |
| 2 1 | 1 3 | 5 | | -0.022401 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.300395 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.321920 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.418519 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.763051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.008629
Printed all double excitations greater than 0.199814
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= 1.503795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602072 16.383222
2 1.504263 40.933073
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= 1.504263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602074 16.383258
2 1.504250 40.932718
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -194.116642749671826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2436 %
Double Excitation Contribution (+/-): 0.1976 % / 0.5588 %
||T1||/||T2|| : 11.4546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.993515 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.017787 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.035210 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025184 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2648 %
Double Excitation Contribution (+/-): 55.4440 % / 44.2912 %
||T1||/||T2|| : 0.0515
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 | 7 | | -0.041711 |
| 2 1 | 1 3 | 5 | | -0.029026 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.499597 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.733683 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | -0.308116 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.275180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.010293
Printed all double excitations greater than 0.199735
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.602074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600550 16.341809
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600548 16.341733
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 -195.020344860278016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2632 %
Double Excitation Contribution (+/-): 0.1924 % / 0.5445 %
||T1||/||T2|| : 11.6067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.993622 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.017447 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034635 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024655 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.029749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017168
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.660820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6338226984 17.2471929681
2 1.5257783870 41.5185419087
3 1.6133477753 43.9014261767
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.987069812686599
@@ 3 2 -194.095114124090543
@@ 3 3 -194.007544735867612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3840 %
Double Excitation Contribution : 2.6160 %
||T1||/||T2|| : 6.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.985593 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059715 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.036027 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.075463 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.058144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0612 %
Double Excitation Contribution : 99.9388 %
||T1||/||T2|| : 0.0248
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 | 8 | | 0.016510 |
| 3 1 | 1 3 | 5 | | -0.017243 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.618561 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | -0.747972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.004949
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2031 %
Double Excitation Contribution : 97.7969 %
||T1||/||T2|| : 0.1501
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 | 8 | | 0.076781 |
| 3 1 | 1 3 | 5 | | -0.116946 |
| 5 7 | 1 1 | 18 | | -0.036749 |
| 5 7 | 2 1 | 19 | | -0.030311 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.621899 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.725412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.029686
Printed all double excitations greater than 0.197785
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= 1.613348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633718 17.244340
2 1.527231 41.558073
3 1.583567 43.091043
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= 1.583567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633652 17.242553
2 1.528122 41.582317
3 1.584416 43.114139
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= 1.584416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633654 17.242608
2 1.528098 41.581667
3 1.584392 43.113486
Converged root to diff. 0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -194.036501009387507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3913 %
Double Excitation Contribution : 2.6087 %
||T1||/||T2|| : 6.1101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.985631 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059593 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.035956 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.075344 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.058029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.032303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0633 %
Double Excitation Contribution : 99.9367 %
||T1||/||T2|| : 0.0252
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 | 8 | | 0.016717 |
| 3 1 | 1 3 | 5 | | -0.017613 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.619872 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | -0.746860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.005033
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0001 %
Double Excitation Contribution : 99.9999 %
||T1||/||T2|| : 0.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 4 1 | 21 | | -0.000621 |
| 8 6 | 1 1 | 17 | | 0.000620 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.487307 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.487335 |
| 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | -0.487319 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | -0.487315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.200000
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= 1.528098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633535 17.239357
2 1.529747 41.626523
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= 1.529747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633539 17.239461
2 1.529702 41.625298
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -194.091190902740038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3964 %
Double Excitation Contribution : 2.6036 %
||T1||/||T2|| : 6.1162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.985657 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059512 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.035906 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.075263 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.057951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0648 %
Double Excitation Contribution : 99.9352 %
||T1||/||T2|| : 0.0255
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 | 8 | | 0.016862 |
| 3 1 | 1 3 | 5 | | -0.017879 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.620791 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | -0.746079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.005092
Printed all double excitations greater than 0.199935
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632062 17.199278
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.632062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632060 17.199219
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -194.988832824523115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4622 %
Double Excitation Contribution : 2.5378 %
||T1||/||T2|| : 6.1972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.985996 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.058398 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.035254 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.074115 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.056899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031861
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.630909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6023693828 16.3913047106
2 1.5005923421 40.8331947635
3 1.5171095694 41.2826513805
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.018523128360044
@@ 3 2 -194.120300169017582
@@ 3 3 -194.103782941761040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2405 %
Double Excitation Contribution (+/-): 0.1985 % / 0.5610 %
||T1||/||T2|| : 11.4308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.993498 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030374 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.017841 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.035297 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.8332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2496 %
Double Excitation Contribution (+/-): 56.2236 % / 43.5269 %
||T1||/||T2|| : 0.0500
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 | 8 | | 0.040790 |
| 3 1 | 1 3 | 5 | | 0.027769 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.311789 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.494573 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.738936 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.266714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.009992
Printed all double excitations greater than 0.199750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1852 %
Double Excitation Contribution (+/-): 10.2110 % / 89.6037 %
||T1||/||T2|| : 0.0431
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 | 8 | | 0.035389 |
| 3 1 | 1 3 | 5 | | 0.021968 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.415353 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.305496 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.313637 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.766232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.008608
Printed all double excitations greater than 0.199815
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= 1.517110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602111 16.384266
2 1.503890 40.922931
3 1.520479 41.374328
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= 1.520479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602121 16.384533
2 1.503795 40.920355
3 1.520382 41.371694
Converged root to diff. 0.000097 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -194.100510674882258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2436 %
Double Excitation Contribution (+/-): 0.1976 % / 0.5588 %
||T1||/||T2|| : 11.4545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.993515 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030290 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.017787 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.035209 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2631 %
Double Excitation Contribution (+/-): 55.5181 % / 44.2188 %
||T1||/||T2|| : 0.0514
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 | 8 | | 0.041610 |
| 3 1 | 1 3 | 5 | | 0.028877 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.308227 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.499094 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.734186 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.274684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.010258
Printed all double excitations greater than 0.199737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1861 %
Double Excitation Contribution (+/-): 10.7578 % / 89.0560 %
||T1||/||T2|| : 0.0432
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 | 8 | | 0.035237 |
| 3 1 | 1 3 | 5 | | 0.022402 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.418549 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.300424 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.321918 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.763026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.008629
Printed all double excitations greater than 0.199814
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= 1.503795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602072 16.383218
2 1.504262 40.933064
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= 1.504262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602074 16.383254
2 1.504249 40.932710
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -194.116643053657469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2436 %
Double Excitation Contribution (+/-): 0.1976 % / 0.5588 %
||T1||/||T2|| : 11.4545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.993515 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030290 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.017787 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.035209 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2632 %
Double Excitation Contribution (+/-): 55.5151 % / 44.2216 %
||T1||/||T2|| : 0.0514
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 | 8 | | 0.041624 |
| 3 1 | 1 3 | 5 | | 0.028885 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.308224 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.499111 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.734160 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.274696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.010261
Printed all double excitations greater than 0.199737
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.602074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600550 16.341810
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600548 16.341733
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 -195.020344848201432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2632 %
Double Excitation Contribution (+/-): 0.1924 % / 0.5445 %
||T1||/||T2|| : 11.6067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.993622 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.029749 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.017447 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034635 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017168
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.555727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2289872384 33.4424439333
2 1.2420658752 33.7983317447
3 1.3528873833 36.8139383803
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.391905272719413
@@ 4 2 -194.378826635898747
@@ 4 3 -194.268005127800080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7235 %
Double Excitation Contribution : 1.2765 %
||T1||/||T2|| : 8.7943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.700651 |
| 7 6 | 1 1 | 10 | | -0.700651 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | 0.004588 |
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009704 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.009622 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005264 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009469 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004769 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009469 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005527 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005527 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006365 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006365 |
| 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | -0.004588 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009704 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004769 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009469 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009469 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008491 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011493 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011493 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.009622 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005264 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005527 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005527 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006365 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006365 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011493 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008491 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011493 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007443 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005336 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007443 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007645 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005336 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007443 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007443 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007645 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007645 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007645 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.005955 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.005955 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.005351 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.006604 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.006604 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.005351 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007457 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006230 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008305 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.006604 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.011628 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.005955 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.004555 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.009552 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007457 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.005310 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006230 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.008305 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.006880 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.018285 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.006604 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.005955 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018285 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.006880 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007457 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.009552 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.018285 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.018285 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.011628 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007457 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.005310 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.004555 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007768 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005228 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005228 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.008498 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.008498 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007768 |
| 1 2 7 5 | 1 1 1 2 | 19 16 | 1348 | -0.005242 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005457 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005228 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.008498 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005228 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.008498 |
| 3 1 5 6 | 1 3 2 1 | 16 20 | 1437 | 0.005242 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005457 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.009073 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.009073 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.009073 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.009073 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011365 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012054 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.006118 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.008650 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013899 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.007696 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012054 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.005103 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008633 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013899 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011365 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.007369 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013263 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013899 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.007369 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.006118 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.005103 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008633 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013899 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013263 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.007696 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.008650 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.005490 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006331 |
| 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.004651 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005525 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008548 |
| 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.004995 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.008875 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.017083 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009549 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.004995 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.005697 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005525 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.017083 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011570 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004672 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.005697 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.005452 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008875 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008548 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011570 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.017083 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009549 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.005490 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006331 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.017083 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004672 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005452 |
| 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.004651 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.004995 |
| 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.004995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.004519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4867 %
Double Excitation Contribution : 1.5133 %
||T1||/||T2|| : 8.0673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.700539 |
| 7 6 | 1 1 | 10 | | 0.700539 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.025402 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.025402 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.029731 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.029731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0035 %
Double Excitation Contribution : 99.9965 %
||T1||/||T2|| : 0.0059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.004163 |
| 7 6 | 1 1 | 10 | | -0.004163 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.931418 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.319733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199996
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= 1.352887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.229030 33.443617
2 1.242128 33.800028
3 1.363422 37.100603
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= 1.363422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.229029 33.443577
2 1.242126 33.799962
3 1.362907 37.086579
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= 1.362907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.229029 33.443579
2 1.242126 33.799966
3 1.362932 37.087267
Converged root to diff. -0.000025 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -194.257960476741033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7268 %
Double Excitation Contribution : 1.2732 %
||T1||/||T2|| : 8.8059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.700660 |
| 7 6 | 1 1 | 10 | | -0.700660 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | 0.004581 |
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009701 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.009578 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005262 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009466 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004764 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009466 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005525 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005525 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006364 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006364 |
| 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | -0.004581 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009701 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004764 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009466 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009466 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008484 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011491 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011491 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.009578 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005262 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005525 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005525 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006364 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006364 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011491 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008484 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011491 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007439 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005322 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007439 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007644 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005322 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007439 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007439 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007644 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007644 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007644 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.005953 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.005953 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.005359 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.006602 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.006602 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.005359 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007455 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006230 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008299 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.006602 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.011614 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.005953 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.004557 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.009555 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007455 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.005311 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006230 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.008299 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.006884 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.018263 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.006602 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.005953 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018263 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.006884 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007455 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.009555 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.018263 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.018263 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.011614 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007455 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.005311 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.004557 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007765 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005226 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005226 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.008495 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.008495 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007765 |
| 1 2 7 5 | 1 1 1 2 | 19 16 | 1348 | -0.005238 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005456 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005226 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.008495 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005226 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.008495 |
| 3 1 5 6 | 1 3 2 1 | 16 20 | 1437 | 0.005238 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005456 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.009067 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.009067 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.009067 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.009067 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011359 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012043 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.006111 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.008646 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013889 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.007690 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012043 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.005100 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008630 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013889 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011359 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.007365 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013258 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013889 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.007365 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.006111 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.005100 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008630 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013889 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013258 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.007690 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.008646 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.005480 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006300 |
| 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.004648 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005523 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008510 |
| 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.004993 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.008835 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.016958 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009548 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.004993 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.005692 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005523 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.016958 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011568 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004671 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.005692 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.005449 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008835 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008510 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011568 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.016958 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009548 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.005480 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006300 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.016958 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004671 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005449 |
| 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.004648 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.004993 |
| 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.004993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.004513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4953 %
Double Excitation Contribution : 1.5047 %
||T1||/||T2|| : 8.0908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.700568 |
| 7 6 | 1 1 | 10 | | 0.700568 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.025373 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.025373 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.029436 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.029436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution : 99.9986 %
||T1||/||T2|| : 0.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.002609 |
| 7 6 | 1 1 | 10 | | -0.002609 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.930211 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.322433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199999
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= 1.242126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.229053 33.444220
2 1.242158 33.800833
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -194.378734720579871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7280 %
Double Excitation Contribution : 1.2720 %
||T1||/||T2|| : 8.8100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.700665 |
| 7 6 | 1 1 | 10 | | -0.700665 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | 0.004577 |
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009700 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.009569 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005260 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009464 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004761 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009464 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005523 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005523 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006364 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006364 |
| 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | -0.004577 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009700 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004761 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009464 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009464 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008481 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011489 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011489 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.009569 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005260 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005523 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005523 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006364 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006364 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011489 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008481 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011489 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007436 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005317 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007436 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007643 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005317 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007436 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007436 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007643 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007643 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007643 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.005951 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.005951 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.005366 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.006600 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.006600 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.005366 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007454 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006231 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008294 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.006600 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.011606 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.005951 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.004559 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.009557 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007454 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.005312 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006231 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.008294 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.006886 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.018253 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.006600 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.005951 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018253 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.006886 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007454 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.009557 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.018253 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.018253 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.011606 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007454 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.005312 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.004559 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007764 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005225 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005225 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.008492 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.008492 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007764 |
| 1 2 7 5 | 1 1 1 2 | 19 16 | 1348 | -0.005241 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005455 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005225 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.008492 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005225 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.008492 |
| 3 1 5 6 | 1 3 2 1 | 16 20 | 1437 | 0.005241 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005455 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.009064 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.009064 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.009064 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.009064 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011357 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012037 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.006104 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.008644 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013880 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.007691 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012037 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.005099 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008629 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013880 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011357 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.007367 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013256 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013880 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.007367 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.006104 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.005099 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008629 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013880 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013256 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.007691 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.008644 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.005475 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006287 |
| 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.004645 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005521 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008491 |
| 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.004993 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.008814 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.016936 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009545 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.004993 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.005688 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005521 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.016936 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011565 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004670 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.005688 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.005446 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008814 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008491 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011565 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.016936 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009545 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.005475 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006287 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.016936 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004670 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005446 |
| 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.004645 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.004993 |
| 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.004993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.004511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5001 %
Double Excitation Contribution : 1.4999 %
||T1||/||T2|| : 8.1037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.700586 |
| 7 6 | 1 1 | 10 | | 0.700586 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.025370 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.025370 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.029250 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.029250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024494
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.229053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.229054 33.444269
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -194.391838195147699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7280 %
Double Excitation Contribution : 1.2720 %
||T1||/||T2|| : 8.8100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.700665 |
| 7 6 | 1 1 | 10 | | -0.700665 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | 0.004577 |
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009700 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.009569 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005260 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009464 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004761 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009464 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005523 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005523 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006364 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006364 |
| 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | -0.004577 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009700 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004761 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009464 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009464 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008481 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011489 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011489 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.009569 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005260 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005523 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005523 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006364 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006364 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011489 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008481 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011489 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007436 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005317 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007436 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007643 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005317 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007436 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007436 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007643 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007643 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007643 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.005951 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.005951 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.005366 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.006600 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.006600 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.005366 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007454 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006231 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008294 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.006600 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.011606 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.005951 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.004559 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.009557 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007454 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.005312 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006231 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.008294 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.006886 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.018253 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.006600 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.005951 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018253 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.006886 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007454 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.009557 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.018253 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.018253 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.011606 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007454 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.005312 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.004559 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007764 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005225 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005225 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.008492 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.008492 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007764 |
| 1 2 7 5 | 1 1 1 2 | 19 16 | 1348 | -0.005241 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005455 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005225 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.008492 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005225 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.008492 |
| 3 1 5 6 | 1 3 2 1 | 16 20 | 1437 | 0.005241 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005455 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.009064 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.009064 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.009064 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.009064 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011357 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012037 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.006104 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.008644 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013880 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.007691 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012037 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.005099 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008629 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013880 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011357 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.007367 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013256 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013880 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.007367 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.006104 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.005099 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008629 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013880 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013256 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.007691 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.008644 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.005475 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006287 |
| 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.004645 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005521 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008491 |
| 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.004993 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.008814 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.016936 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009545 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.004993 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.005688 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005521 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.016936 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011565 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004670 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.005688 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.005446 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008814 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008491 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011565 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.016936 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009545 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.005475 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006287 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.016936 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004670 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005446 |
| 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.004645 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.004993 |
| 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.004993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.004511
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.566448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1897244400 32.3740488396
2 1.2284814321 33.4286802443
3 1.2998207049 35.3699206060
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.431168071166610
@@ 4 2 -194.392411078998151
@@ 4 3 -194.321071806186694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6264 %
Double Excitation Contribution (+/-): 0.0976 % / 0.2760 %
||T1||/||T2|| : 16.3290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.702285 |
| 7 6 | 1 1 | 10 | | 0.702285 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004740 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.004645 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.003771 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002730 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004044 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002986 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004735 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004803 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003038 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004560 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002633 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002764 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003066 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003213 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004740 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004803 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003038 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004560 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002986 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004735 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004303 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.002520 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.004125 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003499 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002461 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005708 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004645 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.003771 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002730 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004044 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002764 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002633 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003213 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003066 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002461 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005708 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004303 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002520 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.004125 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003499 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002613 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002782 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003695 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002613 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003695 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003807 |
| 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | 0.002688 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.002453 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003807 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004783 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005867 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005867 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004783 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003245 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002713 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004317 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003309 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.006076 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002973 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003599 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.004462 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005730 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003735 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002659 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.003245 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002713 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004317 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007762 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.002955 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010780 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003309 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002973 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.004341 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007762 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.002955 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004462 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005730 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.004341 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010780 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.006076 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003599 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003735 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002659 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003820 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002585 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002536 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004243 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003820 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002806 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002585 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004243 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002536 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002806 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004469 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003578 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004469 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005525 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006028 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003127 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004545 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004335 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004712 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.003443 |
| 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002552 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006028 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002499 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004276 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006856 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005525 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.004810 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007048 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006856 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.004810 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003127 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.002499 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004276 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004712 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007048 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.003443 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004545 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004335 |
| 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002552 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | -0.003068 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.005492 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002488 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002589 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004006 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002969 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005548 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.003079 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004245 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002469 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.002446 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002589 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.009348 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004221 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005556 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.002446 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002799 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005548 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004006 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005556 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.003079 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004245 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | -0.003068 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.005492 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002488 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.009348 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002799 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002969 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004221 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199626
Printed all double excitations greater than 0.002445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5231 %
Double Excitation Contribution (+/-): 0.1070 % / 0.3699 %
||T1||/||T2|| : 14.4456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.703565 |
| 7 6 | 1 1 | 10 | | -0.703565 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.014496 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.014496 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.015878 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.015878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.013812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0408 %
Double Excitation Contribution (+/-): 0.1082 % / 99.8510 %
||T1||/||T2|| : 0.0202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.014254 |
| 7 6 | 1 1 | 10 | | -0.014254 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.931850 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.318006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.004039
Printed all double excitations greater than 0.199959
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= 1.299821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.189762 32.375063
2 1.228553 33.430617
3 1.314203 35.761272
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= 1.314203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.189761 32.375057
2 1.228552 33.430587
3 1.313486 35.741767
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= 1.313486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.189762 32.375058
2 1.228552 33.430588
3 1.313522 35.742743
Converged root to diff. -0.000036 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -194.307370845739484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6275 %
Double Excitation Contribution (+/-): 0.0973 % / 0.2752 %
||T1||/||T2|| : 16.3549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.702285 |
| 7 6 | 1 1 | 10 | | 0.702285 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004738 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.004596 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.003744 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002729 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004039 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002985 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004734 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004796 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003037 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004558 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002630 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002761 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003065 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003213 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004738 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004796 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003037 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004558 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002985 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004734 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004288 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.002517 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.004123 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003499 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002461 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005707 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004596 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.003744 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002729 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004039 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002761 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002630 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003213 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003065 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002461 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005707 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004288 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002517 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.004123 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003499 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002604 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002783 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003691 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002604 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003691 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003806 |
| 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | 0.002688 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.002453 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003806 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004781 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005848 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005848 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004781 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003244 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002709 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004312 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003307 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.006066 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002972 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003596 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.004463 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005729 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003734 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002660 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.003244 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002709 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004312 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007738 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.002959 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010757 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003307 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002972 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.004330 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007738 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.002959 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004463 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005729 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.004330 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010757 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.006066 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003596 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003734 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002660 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003818 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002584 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002535 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004241 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003818 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002805 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002584 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004241 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002535 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002805 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004465 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003575 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004465 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005522 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006021 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003121 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004543 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004333 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004708 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.003441 |
| 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002551 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006021 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002499 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004275 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006849 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005522 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.004804 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007046 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006849 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.004804 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003121 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.002499 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004275 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004708 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007046 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.003441 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004543 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004333 |
| 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002551 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | -0.003057 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.005471 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002469 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002588 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003983 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002966 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005521 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.003064 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004246 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002469 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.002443 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002588 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.009276 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004221 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005556 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.002443 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002797 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005521 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003983 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005556 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.003064 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004246 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | -0.003057 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.005471 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002469 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.009276 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002797 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002966 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004221 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.002441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5280 %
Double Excitation Contribution (+/-): 0.1066 % / 0.3654 %
||T1||/||T2|| : 14.5211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.703579 |
| 7 6 | 1 1 | 10 | | -0.703579 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.014467 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.014467 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.015644 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.015644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.013741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0100 %
Double Excitation Contribution (+/-): 0.1108 % / 99.8792 %
||T1||/||T2|| : 0.0100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.007026 |
| 7 6 | 1 1 | 10 | | -0.007026 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.930386 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.321579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.002002
Printed all double excitations greater than 0.199990
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= 1.228552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.189778 32.375499
2 1.228570 33.431100
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -194.392322167851546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6279 %
Double Excitation Contribution (+/-): 0.0972 % / 0.2749 %
||T1||/||T2|| : 16.3621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.702286 |
| 7 6 | 1 1 | 10 | | 0.702286 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004737 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.004591 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.003740 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002729 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004036 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002984 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004732 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004793 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003036 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004556 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002630 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002761 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003065 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003212 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004737 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004793 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003036 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004556 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002984 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004732 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004286 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.002516 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.004122 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003498 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002461 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005706 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004591 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.003740 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002729 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004036 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002761 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002630 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003212 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003065 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002461 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005706 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004286 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002516 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.004122 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003498 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002603 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002781 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003691 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002603 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003691 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003805 |
| 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | 0.002687 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.002452 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003805 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004778 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005846 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005846 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004778 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003244 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002708 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004311 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003307 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.006064 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002971 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003595 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.004463 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005727 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003734 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002660 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.003244 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002708 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004311 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007734 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.002958 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010754 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003307 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002971 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.004330 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007734 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.002958 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004463 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005727 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.004330 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010754 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.006064 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003595 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003734 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002660 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003817 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002584 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002534 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004240 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003817 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002805 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002584 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004240 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002534 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002805 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004464 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003574 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004464 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005520 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006019 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003119 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004541 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004332 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004704 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.003440 |
| 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002550 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006019 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002497 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004274 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006845 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005520 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.004803 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007043 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006845 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.004803 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003119 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.002497 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004274 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004704 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007043 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.003440 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004541 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004332 |
| 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002550 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | -0.003056 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.005468 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002467 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002587 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003980 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002965 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005518 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.003060 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004244 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002468 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.002441 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002587 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.009253 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004219 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005553 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.002441 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002796 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005518 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003980 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005553 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.003060 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004244 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | -0.003056 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.005468 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002467 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.009253 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002796 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002965 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004219 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199628
Printed all double excitations greater than 0.002440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5286 %
Double Excitation Contribution (+/-): 0.1065 % / 0.3650 %
||T1||/||T2|| : 14.5302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.703582 |
| 7 6 | 1 1 | 10 | | -0.703582 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.014463 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.014463 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.015615 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.015615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013732
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.189778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.189778 32.375515
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -194.431114194450515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6279 %
Double Excitation Contribution (+/-): 0.0972 % / 0.2749 %
||T1||/||T2|| : 16.3621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.702286 |
| 7 6 | 1 1 | 10 | | 0.702286 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004737 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.004591 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.003740 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002729 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004036 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002984 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004732 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004793 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003036 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004556 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002630 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002761 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003065 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003212 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004737 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004793 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003036 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004556 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002984 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004732 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004286 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.002516 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.004122 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003498 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002461 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005706 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004591 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.003740 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002729 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004036 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002761 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002630 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003212 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003065 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002461 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005706 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004286 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002516 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.004122 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003498 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002603 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002781 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003691 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002603 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003691 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003805 |
| 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | 0.002687 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.002452 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003805 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004778 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005846 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005846 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004778 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003244 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002708 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004311 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003307 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.006064 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002971 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003595 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.004463 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005727 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003734 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002660 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.003244 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002708 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004311 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007734 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.002958 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010754 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003307 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002971 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.004330 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007734 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.002958 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004463 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005727 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.004330 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010754 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.006064 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003595 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003734 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002660 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003817 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002584 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002534 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004240 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003817 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002805 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002584 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004240 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002534 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002805 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004464 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003574 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004464 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005520 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006019 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003119 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004541 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004332 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004704 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.003440 |
| 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002550 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006019 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002497 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004274 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006845 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005520 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.004803 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007043 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006845 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.004803 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003119 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.002497 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004274 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004704 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007043 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.003440 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004541 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004332 |
| 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002550 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | -0.003056 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.005468 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002467 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002587 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003980 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002965 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005518 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.003060 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004244 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002468 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.002441 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002587 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.009253 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004219 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005553 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.002441 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002796 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005518 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003980 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005553 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.003060 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004244 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | -0.003056 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.005468 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002467 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.009253 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002796 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002965 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004219 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199628
Printed all double excitations greater than 0.002440
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.521127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7383225004 20.0907772298
2 0.8049879050 21.9048351671
3 1.5277371400 41.5718422886
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.882570010701215
@@ 5 2 -194.815904606128584
@@ 5 3 -194.093155371111010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5010 %
Double Excitation Contribution : 1.4990 %
||T1||/||T2|| : 8.1063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.701475 |
| 3 7 | 1 1 | 35 | | 0.701475 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.026712 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.040160 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026712 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.040160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4078 %
Double Excitation Contribution : 1.5922 %
||T1||/||T2|| : 7.8617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.699536 |
| 3 7 | 1 1 | 35 | | 0.699536 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.026365 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.039145 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026365 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.039145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2033 %
Double Excitation Contribution : 3.7967 %
||T1||/||T2|| : 5.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.255520 |
| 5 1 | 1 3 | 13 | | 0.943789 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.062061 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.063821 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.063821 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.044837 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.040912 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.041947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196167
Printed all double excitations greater than 0.038970
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= 1.527737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738325 20.090848
2 0.804990 21.904894
3 1.527752 41.572248
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -194.093140452901679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5010 %
Double Excitation Contribution : 1.4990 %
||T1||/||T2|| : 8.1063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.701475 |
| 3 7 | 1 1 | 35 | | 0.701475 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.026712 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.040160 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026712 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.040160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4078 %
Double Excitation Contribution : 1.5922 %
||T1||/||T2|| : 7.8617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.699536 |
| 3 7 | 1 1 | 35 | | 0.699536 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.026365 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.039145 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026365 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.039145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2033 %
Double Excitation Contribution : 3.7967 %
||T1||/||T2|| : 5.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.255520 |
| 5 1 | 1 3 | 13 | | 0.943789 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.062061 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.063821 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.063821 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.044837 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.040912 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.041947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196167
Printed all double excitations greater than 0.038970
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= 0.804990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738125 20.085397
2 0.804844 21.900912
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= 0.804844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738125 20.085396
2 0.804844 21.900911
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -194.816048808785553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5124 %
Double Excitation Contribution : 1.4876 %
||T1||/||T2|| : 8.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.701516 |
| 3 7 | 1 1 | 35 | | 0.701516 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.026645 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.039963 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026645 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.039963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4200 %
Double Excitation Contribution : 1.5800 %
||T1||/||T2|| : 7.8925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.699573 |
| 3 7 | 1 1 | 35 | | 0.699573 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.026291 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.038945 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026291 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.038945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025140
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.738125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738111 20.085017
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -194.882781701537681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5132 %
Double Excitation Contribution : 1.4868 %
||T1||/||T2|| : 8.1400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.701519 |
| 3 7 | 1 1 | 35 | | 0.701519 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.026641 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.039951 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026641 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.039951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024387
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.451843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6675500729 18.1649615121
2 0.7094773741 19.3058614145
3 1.4528010006 39.5327262091
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.953342438256357
@@ 5 2 -194.911415137034510
@@ 5 3 -194.168091510476529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6326 %
Double Excitation Contribution (+/-): 0.0982 % / 0.2692 %
||T1||/||T2|| : 16.4676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.702844 |
| 3 7 | 1 1 | 35 | | 0.702844 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015343 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199632
Printed all double excitations greater than 0.012123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5888 %
Double Excitation Contribution (+/-): 0.0921 % / 0.3191 %
||T1||/||T2|| : 15.5630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.704953 |
| 3 7 | 1 1 | 35 | | -0.704953 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.013551 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015594 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.013551 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199588
Printed all double excitations greater than 0.012825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5841 %
Double Excitation Contribution (+/-): 0.2266 % / 20.1892 %
||T1||/||T2|| : 1.9744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.385823 |
| 5 1 | 1 3 | 13 | | 0.793480 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | -0.311236 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | -0.311236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.178420
Printed all double excitations greater than 0.090368
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= 1.452801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667551 18.164980
2 0.709478 19.305876
3 1.452795 39.532575
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -194.168097080183145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6326 %
Double Excitation Contribution (+/-): 0.0982 % / 0.2692 %
||T1||/||T2|| : 16.4676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.702844 |
| 3 7 | 1 1 | 35 | | 0.702844 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015343 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199632
Printed all double excitations greater than 0.012123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5888 %
Double Excitation Contribution (+/-): 0.0921 % / 0.3191 %
||T1||/||T2|| : 15.5630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.704953 |
| 3 7 | 1 1 | 35 | | -0.704953 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.013551 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015594 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.013551 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199588
Printed all double excitations greater than 0.012825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5841 %
Double Excitation Contribution (+/-): 0.2266 % / 20.1892 %
||T1||/||T2|| : 1.9744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.385823 |
| 5 1 | 1 3 | 13 | | 0.793480 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | -0.311236 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | -0.311236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.178420
Printed all double excitations greater than 0.090368
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= 0.709478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667228 18.156201
2 0.709237 19.299309
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= 0.709237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667228 18.156198
2 0.709236 19.299307
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 -194.911656016100977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6354 %
Double Excitation Contribution (+/-): 0.0974 % / 0.2672 %
||T1||/||T2|| : 16.5307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.702853 |
| 3 7 | 1 1 | 35 | | 0.702853 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015254 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199635
Printed all double excitations greater than 0.012077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5918 %
Double Excitation Contribution (+/-): 0.0914 % / 0.3167 %
||T1||/||T2|| : 15.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.704964 |
| 3 7 | 1 1 | 35 | | -0.704964 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.013467 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015502 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.013467 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.012778
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.667228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667208 18.155651
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -194.953684593609864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6354 %
Double Excitation Contribution (+/-): 0.0974 % / 0.2672 %
||T1||/||T2|| : 16.5307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.702853 |
| 3 7 | 1 1 | 35 | | 0.702853 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015254 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199635
Printed all double excitations greater than 0.012077
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.511049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7828589750 21.3026763508
2 1.1428549074 31.0986639825
3 1.3609680047 37.0338232732
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.838033536124215
@@ 6 2 -194.478037603683390
@@ 6 3 -194.259924506428007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5400 %
Double Excitation Contribution : 2.4600 %
||T1||/||T2|| : 6.2968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.984398 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035938 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.046658 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.035162 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.070925 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.051231 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.035843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.031369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0974 %
Double Excitation Contribution : 1.9026 %
||T1||/||T2|| : 7.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.986109 |
+-----------------------------------------------------------------------------+
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.027890 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.039521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3115 %
Double Excitation Contribution : 99.6885 %
||T1||/||T2|| : 0.0559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.029162 |
| 2 5 | 1 2 | 16 | | 0.035389 |
| 5 2 | 1 1 | 7 | | -0.031196 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.692773 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.680052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.011162
Printed all double excitations greater than 0.199688
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= 1.360968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782716 21.298773
2 1.142843 31.098333
3 1.366230 37.177022
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= 1.366230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782721 21.298923
2 1.142844 31.098364
3 1.366059 37.172354
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= 1.366059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782721 21.298918
2 1.142844 31.098363
3 1.366065 37.172506
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -194.254827996163101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5529 %
Double Excitation Contribution : 2.4471 %
||T1||/||T2|| : 6.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.984462 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035850 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.046244 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.034802 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.070804 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.051108 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.035747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1050 %
Double Excitation Contribution : 1.8950 %
||T1||/||T2|| : 7.1952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.986145 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.039474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3204 %
Double Excitation Contribution : 99.6796 %
||T1||/||T2|| : 0.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.029149 |
| 2 5 | 1 2 | 16 | | 0.036150 |
| 5 2 | 1 1 | 7 | | -0.031757 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.694626 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.677706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.011321
Printed all double excitations greater than 0.199679
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= 1.142844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782528 21.293669
2 1.142826 31.097880
Converged root to diff. 0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -194.478066424614298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5704 %
Double Excitation Contribution : 2.4296 %
||T1||/||T2|| : 6.3371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.984549 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035732 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.045694 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.034335 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.070626 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.050940 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.035622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1150 %
Double Excitation Contribution : 1.8850 %
||T1||/||T2|| : 7.2145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.986190 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.039412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027459
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.782528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782261 21.286405
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.782261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782261 21.286399
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 -194.838631701691924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5947 %
Double Excitation Contribution : 2.4053 %
||T1||/||T2|| : 6.3698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.984672 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035560 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.044937 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.033690 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.070377 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.050700 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.035440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.031018
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.484487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7719184374 21.0049691779
2 1.0930377160 29.7430692472
3 1.3358379599 36.3499999686
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.848974073755898
@@ 6 2 -194.527854795079236
@@ 6 3 -194.285054551238147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3625 %
Double Excitation Contribution (+/-): 0.1360 % / 0.5015 %
||T1||/||T2|| : 12.4844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.994683 |
+-----------------------------------------------------------------------------+
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.019306 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029252 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.018760 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.026392 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4049 %
Double Excitation Contribution (+/-): 0.1650 % / 0.4301 %
||T1||/||T2|| : 12.9246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.987791 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019816 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.016714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4091 %
Double Excitation Contribution (+/-): 12.4503 % / 87.1406 %
||T1||/||T2|| : 0.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.019076 |
| 2 5 | 1 2 | 16 | | 0.050498 |
| 5 2 | 1 1 | 7 | | 0.032547 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.499756 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.349093 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.751922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.012793
Printed all double excitations greater than 0.199590
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= 1.335838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771760 21.000662
2 1.093022 29.742651
3 1.340902 36.487807
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= 1.340902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771768 21.000864
2 1.093024 29.742708
3 1.340737 36.483303
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= 1.340737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771767 21.000857
2 1.093024 29.742706
3 1.340742 36.483451
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 -194.280150332914218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3658 %
Double Excitation Contribution (+/-): 0.1353 % / 0.4989 %
||T1||/||T2|| : 12.5168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.994699 |
+-----------------------------------------------------------------------------+
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.019114 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029191 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.018708 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.026335 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.019946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4082 %
Double Excitation Contribution (+/-): 0.1638 % / 0.4281 %
||T1||/||T2|| : 12.9602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.987799 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019785 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.016417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4228 %
Double Excitation Contribution (+/-): 12.5242 % / 87.0530 %
||T1||/||T2|| : 0.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.018427 |
| 2 5 | 1 2 | 16 | | 0.051697 |
| 5 2 | 1 1 | 7 | | 0.033067 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.502362 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.350077 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.750300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.013004
Printed all double excitations greater than 0.199577
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= 1.093024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771529 20.994361
2 1.092998 29.741985
Converged root to diff. 0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -194.527894654285234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3706 %
Double Excitation Contribution (+/-): 0.1342 % / 0.4952 %
||T1||/||T2|| : 12.5649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.994722 |
+-----------------------------------------------------------------------------+
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.018862 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029098 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.018623 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.026245 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.019855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4128 %
Double Excitation Contribution (+/-): 0.1620 % / 0.4251 %
||T1||/||T2|| : 13.0118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.987819 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019742 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.015992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015325
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.771529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771265 20.987178
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.771265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771264 20.987170
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 -194.849628172603104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3761 %
Double Excitation Contribution (+/-): 0.1331 % / 0.4909 %
||T1||/||T2|| : 12.6206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.994751 |
+-----------------------------------------------------------------------------+
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.018532 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028992 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.018533 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.026149 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.019757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015798
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.511049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7828589750 21.3026763508
2 1.1428549074 31.0986639825
3 1.3609680047 37.0338232732
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.838033536124215
@@ 7 2 -194.478037603683390
@@ 7 3 -194.259924506428035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5400 %
Double Excitation Contribution : 2.4600 %
||T1||/||T2|| : 6.2968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.984398 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.046658 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035938 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.035162 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.035843 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.051231 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.070925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.031369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0974 %
Double Excitation Contribution : 1.9026 %
||T1||/||T2|| : 7.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.986109 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.027890 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.039521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3115 %
Double Excitation Contribution : 99.6885 %
||T1||/||T2|| : 0.0559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.029162 |
| 3 5 | 1 2 | 16 | | 0.035389 |
| 5 3 | 1 1 | 8 | | -0.031196 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.692773 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.680052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.011162
Printed all double excitations greater than 0.199688
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= 1.360968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782716 21.298773
2 1.142843 31.098333
3 1.366230 37.177022
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= 1.366230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782721 21.298923
2 1.142844 31.098364
3 1.366059 37.172354
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= 1.366059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782721 21.298918
2 1.142844 31.098363
3 1.366065 37.172506
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -194.254827996163101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5529 %
Double Excitation Contribution : 2.4471 %
||T1||/||T2|| : 6.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.984462 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.046244 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035850 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.034802 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.035747 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.051108 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.070804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1050 %
Double Excitation Contribution : 1.8950 %
||T1||/||T2|| : 7.1952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.986145 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.039474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3204 %
Double Excitation Contribution : 99.6796 %
||T1||/||T2|| : 0.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.029149 |
| 3 5 | 1 2 | 16 | | 0.036150 |
| 5 3 | 1 1 | 8 | | -0.031757 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.694626 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.677706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.011321
Printed all double excitations greater than 0.199679
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= 1.142844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782528 21.293669
2 1.142826 31.097880
Converged root to diff. 0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -194.478066424614298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5704 %
Double Excitation Contribution : 2.4296 %
||T1||/||T2|| : 6.3371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.984549 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.045694 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035732 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.034335 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.035622 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.050940 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.070626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1150 %
Double Excitation Contribution : 1.8850 %
||T1||/||T2|| : 7.2145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.986190 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.039412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027459
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.782528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782261 21.286405
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.782261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782261 21.286399
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 -194.838631701691952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5947 %
Double Excitation Contribution : 2.4053 %
||T1||/||T2|| : 6.3698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.984672 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.044937 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035560 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.033690 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.035440 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.050700 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.070377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.031018
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.484487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7719184374 21.0049691779
2 1.0930377160 29.7430692472
3 1.3358379599 36.3499999686
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.848974073755898
@@ 7 2 -194.527854795079236
@@ 7 3 -194.285054551238176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3625 %
Double Excitation Contribution (+/-): 0.1360 % / 0.5015 %
||T1||/||T2|| : 12.4844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.994683 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.019306 |
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.018760 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020004 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.026392 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4049 %
Double Excitation Contribution (+/-): 0.1650 % / 0.4301 %
||T1||/||T2|| : 12.9246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.987791 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.016714 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4091 %
Double Excitation Contribution (+/-): 12.4503 % / 87.1406 %
||T1||/||T2|| : 0.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.019076 |
| 3 5 | 1 2 | 16 | | 0.050498 |
| 5 3 | 1 1 | 8 | | 0.032547 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.499756 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.349093 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.751922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.012793
Printed all double excitations greater than 0.199590
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= 1.335838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771760 21.000662
2 1.093022 29.742651
3 1.340902 36.487807
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= 1.340902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771768 21.000864
2 1.093024 29.742708
3 1.340737 36.483303
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= 1.340737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771767 21.000857
2 1.093024 29.742706
3 1.340742 36.483451
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 -194.280150332914246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3658 %
Double Excitation Contribution (+/-): 0.1353 % / 0.4989 %
||T1||/||T2|| : 12.5168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.994699 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.019114 |
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.018708 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.019946 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.026335 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4082 %
Double Excitation Contribution (+/-): 0.1638 % / 0.4281 %
||T1||/||T2|| : 12.9602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.987799 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.016417 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4228 %
Double Excitation Contribution (+/-): 12.5242 % / 87.0530 %
||T1||/||T2|| : 0.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.018427 |
| 3 5 | 1 2 | 16 | | 0.051697 |
| 5 3 | 1 1 | 8 | | 0.033067 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.502362 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.350077 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.750300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.013004
Printed all double excitations greater than 0.199577
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= 1.093024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771529 20.994361
2 1.092998 29.741985
Converged root to diff. 0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -194.527894654285262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3706 %
Double Excitation Contribution (+/-): 0.1342 % / 0.4952 %
||T1||/||T2|| : 12.5649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.994722 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.018862 |
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.018623 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.019855 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.026245 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4128 %
Double Excitation Contribution (+/-): 0.1620 % / 0.4251 %
||T1||/||T2|| : 13.0118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.987819 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.015992 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015325
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.771529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771265 20.987178
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.771265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771264 20.987170
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 -194.849628172603104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3761 %
Double Excitation Contribution (+/-): 0.1331 % / 0.4909 %
||T1||/||T2|| : 12.6206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.994751 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.018532 |
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.018533 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.019757 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.026149 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015798
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.608376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7383532780 20.0916147296
2 0.7410009024 20.1636602560
3 1.4084937621 38.3270649190
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.882539233149345
@@ 8 2 -194.879891608687274
@@ 8 3 -194.212398748979098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4994 %
Double Excitation Contribution : 1.5006 %
||T1||/||T2|| : 8.1019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.701469 |
| 3 6 | 1 1 | 10 | | 0.701469 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035425 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027682 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.027682 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.035425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5482 %
Double Excitation Contribution : 1.4518 %
||T1||/||T2|| : 8.2389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.701569 |
| 3 6 | 1 1 | 10 | | 0.701569 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035375 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.025766 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.025766 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.035375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0060 %
Double Excitation Contribution : 99.9940 %
||T1||/||T2|| : 0.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.005445 |
| 3 6 | 1 1 | 10 | | 0.005445 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.704247 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.704247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
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= 1.408494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738285 20.089749
2 0.740936 20.161889
3 1.418444 38.597814
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= 1.418444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738288 20.089849
2 0.740940 20.161990
3 1.417976 38.585093
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= 1.417976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738288 20.089844
2 0.740939 20.161985
3 1.417998 38.585692
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -194.202894381486402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5030 %
Double Excitation Contribution : 1.4970 %
||T1||/||T2|| : 8.1118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.701482 |
| 3 6 | 1 1 | 10 | | 0.701482 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035363 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027624 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.027624 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.035363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5511 %
Double Excitation Contribution : 1.4489 %
||T1||/||T2|| : 8.2473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.701580 |
| 3 6 | 1 1 | 10 | | 0.701580 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035329 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.025718 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.025718 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.035329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0059 %
Double Excitation Contribution : 99.9941 %
||T1||/||T2|| : 0.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.005424 |
| 3 6 | 1 1 | 10 | | 0.005424 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.704176 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.704176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
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= 0.740939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738111 20.085019
2 0.740758 20.157063
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= 0.740758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738111 20.085018
2 0.740758 20.157062
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 -194.880134098764103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5133 %
Double Excitation Contribution : 1.4867 %
||T1||/||T2|| : 8.1402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.701519 |
| 3 6 | 1 1 | 10 | | 0.701519 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035188 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027459 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.027459 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.035188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5603 %
Double Excitation Contribution : 1.4397 %
||T1||/||T2|| : 8.2741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.701613 |
| 3 6 | 1 1 | 10 | | 0.701613 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035140 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.025558 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.025558 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.035140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023997
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.738111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738110 20.084999
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -194.882782354931692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5133 %
Double Excitation Contribution : 1.4867 %
||T1||/||T2|| : 8.1402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.701519 |
| 3 6 | 1 1 | 10 | | 0.701519 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035188 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027459 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.027459 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.035188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024386
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.576982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7095294722 19.3072790757
2 0.7433972478 20.2288681310
3 1.3857985020 37.7094954756
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.911363038945098
@@ 8 2 -194.877495263301284
@@ 8 3 -194.235094009117944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5882 %
Double Excitation Contribution (+/-): 0.0922 % / 0.3195 %
||T1||/||T2|| : 15.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.704951 |
| 3 6 | 1 1 | 10 | | 0.704951 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015960 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013221 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.013221 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199588
Printed all double excitations greater than 0.012834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5519 %
Double Excitation Contribution (+/-): 0.1006 % / 0.3476 %
||T1||/||T2|| : 14.9045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.705135 |
| 3 6 | 1 1 | 10 | | 0.705135 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016037 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014120 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.014120 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.016037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199551
Printed all double excitations greater than 0.013389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution (+/-): 98.9844 % / 1.0142 %
||T1||/||T2|| : 0.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.002629 |
| 3 6 | 1 1 | 10 | | 0.002629 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.991632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.000760
Printed all double excitations greater than 0.199999
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= 1.385799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709453 19.305193
2 0.743326 20.226921
3 1.394757 37.953259
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= 1.394757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709458 19.305328
2 0.743331 20.227056
3 1.394359 37.942433
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= 1.394359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709458 19.305322
2 0.743330 20.227050
3 1.394377 37.942915
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -194.226515990538900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5891 %
Double Excitation Contribution (+/-): 0.0920 % / 0.3189 %
||T1||/||T2|| : 15.5675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.704954 |
| 3 6 | 1 1 | 10 | | 0.704954 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015939 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013201 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.013201 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.012821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5529 %
Double Excitation Contribution (+/-): 0.1004 % / 0.3467 %
||T1||/||T2|| : 14.9218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.705139 |
| 3 6 | 1 1 | 10 | | 0.705139 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016014 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014096 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.014096 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.016014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199552
Printed all double excitations greater than 0.013373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution (+/-): 98.9601 % / 1.0385 %
||T1||/||T2|| : 0.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.002619 |
| 3 6 | 1 1 | 10 | | 0.002619 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.991425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.000758
Printed all double excitations greater than 0.199999
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= 0.743330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709246 19.299553
2 0.743132 20.221655
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= 0.743132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709245 19.299550
2 0.743132 20.221653
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 -194.877760413228344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5917 %
Double Excitation Contribution (+/-): 0.0915 % / 0.3168 %
||T1||/||T2|| : 15.6180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.704964 |
| 3 6 | 1 1 | 10 | | 0.704964 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015855 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013121 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.013121 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.012780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5562 %
Double Excitation Contribution (+/-): 0.0997 % / 0.3441 %
||T1||/||T2|| : 14.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.705150 |
| 3 6 | 1 1 | 10 | | 0.705150 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015925 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014004 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.014004 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.015925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199556
Printed all double excitations greater than 0.013324
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.709245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709232 19.299175
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -194.911660854600797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5917 %
Double Excitation Contribution (+/-): 0.0915 % / 0.3168 %
||T1||/||T2|| : 15.6180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.704964 |
| 3 6 | 1 1 | 10 | | 0.704964 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015855 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013121 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.013121 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.012780
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -195.2803640429
Total MP2 energy: -195.6113551465
Total CC2 energy: -195.6123689658
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2461327 | 33.90899 | 273494.502 | 99.19 |
| ^1Ag | 2 | 1.4184905 | 38.59909 | 311322.677 | 98.55 |
| ^1Ag | 3 | 1.6170502 | 44.00218 | 354901.501 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1329918 | 30.83027 | 248662.948 | 99.77 |
| ^3Ag | 2 | 1.1929849 | 32.46277 | 261829.917 | 99.71 |
| ^3Ag | 3 | 1.4928023 | 40.62122 | 327632.221 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6254091 | 17.01825 | 137261.433 | 98.02 |
| ^1B3u | 2 | 1.6620075 | 45.22552 | 364768.480 | 98.22 |
| ^1B3u | 3 | 2.0381910 | 55.46200 | 447331.217 | 96.30 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5935719 | 16.15191 | 130273.969 | 99.35 |
| ^3B3u | 2 | 1.6234015 | 44.17500 | 356295.450 | 99.47 |
| ^3B3u | 3 | 2.0138113 | 54.79859 | 441980.481 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6254094 | 17.01825 | 137261.488 | 98.02 |
| ^1B2u | 2 | 1.6620075 | 45.22553 | 364768.488 | 98.22 |
| ^1B2u | 3 | 2.0381911 | 55.46200 | 447331.242 | 96.30 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5935720 | 16.15191 | 130273.985 | 99.35 |
| ^3B2u | 2 | 1.6234016 | 44.17500 | 356295.458 | 99.47 |
| ^3B2u | 3 | 2.0138113 | 54.79859 | 441980.499 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2324460 | 33.53656 | 270490.625 | 99.11 |
| ^1B1g | 2 | 1.2461327 | 33.90900 | 273494.509 | 99.06 |
| ^1B1g | 3 | 1.9739619 | 53.71424 | 433234.563 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1929846 | 32.46276 | 261829.852 | 99.71 |
| ^3B1g | 2 | 1.2329742 | 33.55093 | 270606.549 | 99.67 |
| ^3B1g | 3 | 1.9499208 | 53.06004 | 427958.138 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7398664 | 20.13279 | 162381.903 | 98.92 |
| ^1B1u | 2 | 0.8084911 | 22.00016 | 177443.281 | 98.84 |
| ^1B1u | 3 | 1.5196362 | 41.35140 | 333521.587 | 97.31 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6687536 | 18.19771 | 146774.459 | 99.69 |
| ^3B1u | 2 | 0.7103728 | 19.33023 | 155908.803 | 99.66 |
| ^3B1u | 3 | 1.4527321 | 39.53085 | 318837.840 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7833817 | 21.31690 | 171932.405 | 98.42 |
| ^1B2g | 2 | 1.1442730 | 31.13725 | 251138.885 | 98.69 |
| ^1B2g | 3 | 1.6925080 | 46.05549 | 371462.567 | 97.75 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7709472 | 20.97854 | 169203.349 | 99.52 |
| ^3B2g | 2 | 1.0945613 | 29.78453 | 240228.427 | 99.58 |
| ^3B2g | 3 | 1.6723372 | 45.50661 | 367035.592 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7833817 | 21.31690 | 171932.405 | 98.42 |
| ^1B3g | 2 | 1.1442730 | 31.13725 | 251138.885 | 98.69 |
| ^1B3g | 3 | 1.6925080 | 46.05549 | 371462.567 | 97.75 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7709472 | 20.97854 | 169203.349 | 99.52 |
| ^3B3g | 2 | 1.0945613 | 29.78453 | 240228.427 | 99.58 |
| ^3B3g | 3 | 1.6723372 | 45.50661 | 367035.592 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7398665 | 20.13279 | 162381.920 | 98.92 |
| ^1Au | 2 | 0.7427227 | 20.21051 | 163008.798 | 98.94 |
| ^1Au | 3 | 2.3215293 | 63.17203 | 509516.783 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7103728 | 19.33023 | 155908.803 | 99.66 |
| ^3Au | 2 | 0.7446545 | 20.26308 | 163432.762 | 99.64 |
| ^3Au | 3 | 2.3215262 | 63.17194 | 509516.096 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -194.3662363146
2 ^1Ag -194.1938784639
3 ^1Ag -193.9953187288
1 ^3Ag -194.4793771984
2 ^3Ag -194.4193840725
3 ^3Ag -194.1195667149
1 ^1B3u -194.9869598533
2 ^1B3u -193.9503614679
3 ^1B3u -193.5741779515
1 ^3B3u -195.0187970810
2 ^3B3u -193.9889674316
3 ^3B3u -193.5985576993
1 ^1B2u -194.9869596039
2 ^1B2u -193.9503614277
3 ^1B2u -193.5741778398
1 ^3B2u -195.0187970122
2 ^3B2u -193.9889673929
3 ^3B2u -193.5985576177
1 ^1B1g -194.3799229863
2 ^1B1g -194.3662362819
3 ^1B1g -193.6384070360
1 ^3B1g -194.4193843688
2 ^3B1g -194.3793947935
3 ^3B1g -193.6624481991
1 ^1B1u -194.8725025695
2 ^1B1u -194.8038778835
3 ^1B1u -194.0927327885
1 ^3B1u -194.9436153184
2 ^3B1u -194.9019961816
3 ^3B1u -194.1596368610
1 ^1B2g -194.8289872789
2 ^1B2g -194.4680960009
3 ^1B2g -193.9198609614
1 ^3B2g -194.8414217752
2 ^3B2g -194.5178077057
3 ^3B2g -193.9400317439
1 ^1B3g -194.8289872789
2 ^1B3g -194.4680960009
3 ^1B3g -193.9198609614
1 ^3B3g -194.8414217752
2 ^3B3g -194.5178077057
3 ^3B3g -193.9400317439
1 ^1Au -194.8725024910
2 ^1Au -194.8696462283
3 ^1Au -193.2908396645
1 ^3Au -194.9019961816
2 ^3Au -194.8677145055
3 ^3Au -193.2908427924
Total SCF energy: -195.2803640429
Total RSTAR energy: -195.6123689658
Total CCSD energy: -195.6175629905
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2430634 | 33.82548 | 272820.875 | 98.89 |
| ^1Ag | 2 | 1.4141570 | 38.48117 | 310371.589 | 97.56 |
| ^1Ag | 3 | 1.5407258 | 41.92528 | 338150.231 | 1.08 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1297562 | 30.74223 | 247952.816 | 99.74 |
| ^3Ag | 2 | 1.1902630 | 32.38870 | 261232.528 | 99.65 |
| ^3Ag | 3 | 1.4872918 | 40.47127 | 326422.821 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6270734 | 17.06354 | 137626.709 | 97.73 |
| ^1B3u | 2 | 1.6540726 | 45.00961 | 363026.974 | 81.99 |
| ^1B3u | 3 | 1.6608198 | 45.19321 | 364507.819 | 19.76 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5952266 | 16.19694 | 130637.147 | 99.34 |
| ^3B3u | 2 | 1.6165038 | 43.98730 | 354781.562 | 98.37 |
| ^3B3u | 3 | 1.6309090 | 44.37929 | 357943.151 | 10.30 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6270734 | 17.06354 | 137626.709 | 97.73 |
| ^1B2u | 2 | 1.6540726 | 45.00961 | 363026.974 | 81.99 |
| ^1B2u | 3 | 1.6608198 | 45.19321 | 364507.819 | 19.76 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5952266 | 16.19694 | 130637.147 | 99.34 |
| ^3B2u | 2 | 1.6165038 | 43.98730 | 354781.562 | 98.37 |
| ^3B2u | 3 | 1.6309090 | 44.37929 | 357943.151 | 10.30 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2297212 | 33.46242 | 269892.596 | 98.80 |
| ^1B1g | 2 | 1.2430636 | 33.82548 | 272820.920 | 98.64 |
| ^1B1g | 3 | 1.5557273 | 42.33349 | 341442.676 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1902637 | 32.38872 | 261232.675 | 99.65 |
| ^3B1g | 2 | 1.2292116 | 33.44855 | 269780.757 | 99.58 |
| ^3B1g | 3 | 1.5664479 | 42.62522 | 343795.581 | 0.20 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7372731 | 20.06222 | 161812.743 | 98.59 |
| ^1B1u | 2 | 0.8048300 | 21.90054 | 176639.765 | 98.50 |
| ^1B1u | 3 | 1.5211266 | 41.39196 | 333848.696 | 96.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6657637 | 18.11635 | 146118.238 | 99.65 |
| ^3B1u | 2 | 0.7081474 | 19.26967 | 155420.379 | 99.61 |
| ^3B1u | 3 | 1.4518428 | 39.50665 | 318642.666 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7796832 | 21.21626 | 171120.673 | 97.86 |
| ^1B2g | 2 | 1.1420097 | 31.07566 | 250642.156 | 98.29 |
| ^1B2g | 3 | 1.5110491 | 41.11774 | 331636.941 | 1.01 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7682722 | 20.90575 | 168616.265 | 99.44 |
| ^3B2g | 2 | 1.0921080 | 29.71777 | 239690.006 | 99.48 |
| ^3B2g | 3 | 1.4844867 | 40.39494 | 325807.169 | 1.69 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7796832 | 21.21626 | 171120.673 | 97.86 |
| ^1B3g | 2 | 1.1420097 | 31.07566 | 250642.156 | 98.29 |
| ^1B3g | 3 | 1.5110491 | 41.11774 | 331636.941 | 1.01 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7682722 | 20.90575 | 168616.265 | 99.44 |
| ^3B3g | 2 | 1.0921080 | 29.71777 | 239690.006 | 99.48 |
| ^3B3g | 3 | 1.4844867 | 40.39494 | 325807.169 | 1.69 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7372731 | 20.06222 | 161812.743 | 98.59 |
| ^1Au | 2 | 0.7398714 | 20.13292 | 162383.000 | 98.63 |
| ^1Au | 3 | 1.6083760 | 43.76614 | 352997.719 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7081474 | 19.26967 | 155420.379 | 99.61 |
| ^3Au | 2 | 0.7420902 | 20.19330 | 162869.974 | 99.58 |
| ^3Au | 3 | 1.5769818 | 42.91186 | 346107.502 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -194.3744996107
2 ^1Ag -194.2034059672
3 ^1Ag -194.0768371558
1 ^3Ag -194.4878068225
2 ^3Ag -194.4273000036
3 ^3Ag -194.1302711712
1 ^1B3u -194.9904895605
2 ^1B3u -193.9634903739
3 ^1B3u -193.9567431488
1 ^3B3u -195.0223363470
2 ^3B3u -194.0010592356
3 ^3B3u -193.9866539794
1 ^1B2u -194.9904895607
2 ^1B2u -193.9634903741
3 ^1B2u -193.9567431488
1 ^3B2u -195.0223363470
2 ^3B2u -194.0010592355
3 ^3B2u -193.9866539795
1 ^1B1g -194.3878418278
2 ^1B1g -194.3744994035
3 ^1B1g -194.0618356754
1 ^3B1g -194.4272993329
2 ^3B1g -194.3883514057
3 ^3B1g -194.0511150483
1 ^1B1u -194.8802898795
2 ^1B1u -194.8127329965
3 ^1B1u -194.0964363928
1 ^3B1u -194.9517993049
2 ^3B1u -194.9094156321
3 ^3B1u -194.1657201637
1 ^1B2g -194.8378798277
2 ^1B2g -194.4755532866
3 ^1B2g -194.1065138905
1 ^3B2g -194.8492907516
2 ^3B2g -194.5254549579
3 ^3B2g -194.1330762867
1 ^1B3g -194.8378798277
2 ^1B3g -194.4755532866
3 ^1B3g -194.1065138905
1 ^3B3g -194.8492907516
2 ^3B3g -194.5254549579
3 ^3B3g -194.1330762867
1 ^1Au -194.8802898791
2 ^1Au -194.8776915978
3 ^1Au -194.0091870235
1 ^3Au -194.9094156321
2 ^3Au -194.8754727800
3 ^3Au -194.0405811643
Total SCF energy: -195.2803640429
Total RSTAR energy: -195.6175629905
Total CC3 energy: -195.6208925111
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2421594 | 33.80088 | 272622.466 | 98.81 |
| ^1Ag | 2 | 1.3629312 | 37.08724 | 299128.817 | 0.00 |
| ^1Ag | 3 | 1.3881226 | 37.77274 | 304657.703 | 44.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1300956 | 30.75147 | 248027.315 | 99.73 |
| ^3Ag | 2 | 1.1897773 | 32.37549 | 261125.922 | 99.63 |
| ^3Ag | 3 | 1.4555467 | 39.60744 | 319455.572 | 0.16 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6320597 | 17.19922 | 138721.065 | 97.46 |
| ^1B3u | 2 | 1.5297016 | 41.62530 | 335730.690 | 0.06 |
| ^1B3u | 3 | 1.5843915 | 43.11349 | 347733.738 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6005477 | 16.34173 | 131804.973 | 99.26 |
| ^3B3u | 2 | 1.5042498 | 40.93272 | 330144.659 | 0.26 |
| ^3B3u | 3 | 1.5203818 | 41.37169 | 333685.228 | 0.19 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6320597 | 17.19922 | 138721.065 | 97.46 |
| ^1B2u | 2 | 1.5297016 | 41.62530 | 335730.694 | 0.06 |
| ^1B2u | 3 | 1.5843915 | 43.11349 | 347733.738 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6005477 | 16.34173 | 131804.976 | 99.26 |
| ^3B2u | 2 | 1.5042495 | 40.93271 | 330144.592 | 0.26 |
| ^3B2u | 3 | 1.5203818 | 41.37169 | 333685.240 | 0.19 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2290543 | 33.44427 | 269746.240 | 98.73 |
| ^1B1g | 2 | 1.2421578 | 33.80083 | 272622.121 | 98.50 |
| ^1B1g | 3 | 1.3629320 | 37.08727 | 299129.003 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1897783 | 32.37551 | 261126.155 | 99.63 |
| ^3B1g | 2 | 1.2285703 | 33.43110 | 269640.021 | 99.53 |
| ^3B1g | 3 | 1.3135217 | 35.74274 | 288284.681 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7381108 | 20.08502 | 161996.596 | 98.51 |
| ^1B1u | 2 | 0.8048437 | 21.90091 | 176642.773 | 98.42 |
| ^1B1u | 3 | 1.5277521 | 41.57225 | 335302.817 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6672079 | 18.15565 | 146435.210 | 99.64 |
| ^3B1u | 2 | 0.7092365 | 19.29931 | 155659.417 | 99.59 |
| ^3B1u | 3 | 1.4527954 | 39.53257 | 318851.739 | 79.58 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7822608 | 21.28640 | 171686.401 | 97.59 |
| ^1B2g | 2 | 1.1428261 | 31.09788 | 250821.332 | 98.11 |
| ^1B2g | 3 | 1.3660645 | 37.17251 | 299816.503 | 0.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7712643 | 20.98717 | 169272.955 | 99.38 |
| ^3B2g | 2 | 1.0929979 | 29.74198 | 239885.300 | 99.41 |
| ^3B2g | 3 | 1.3407422 | 36.48345 | 294258.893 | 0.42 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7822608 | 21.28640 | 171686.401 | 97.59 |
| ^1B3g | 2 | 1.1428261 | 31.09788 | 250821.332 | 98.11 |
| ^1B3g | 3 | 1.3660645 | 37.17251 | 299816.503 | 0.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7712643 | 20.98717 | 169272.955 | 99.38 |
| ^3B3g | 2 | 1.0929979 | 29.74198 | 239885.300 | 99.41 |
| ^3B3g | 3 | 1.3407422 | 36.48345 | 294258.893 | 0.42 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7381102 | 20.08500 | 161996.453 | 98.51 |
| ^1Au | 2 | 0.7407584 | 20.15706 | 162577.678 | 98.56 |
| ^1Au | 3 | 1.4179981 | 38.58569 | 311214.614 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7092317 | 19.29918 | 155658.355 | 99.59 |
| ^3Au | 2 | 0.7431321 | 20.22165 | 163098.642 | 99.56 |
| ^3Au | 3 | 1.3943765 | 37.94292 | 306030.270 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -194.3787331481
2 ^1Ag -194.2579613232
3 ^1Ag -194.2327698658
1 ^3Ag -194.4907968996
2 ^3Ag -194.4311152572
3 ^3Ag -194.1653458143
1 ^1B3u -194.9888328245
2 ^1B3u -194.0911909169
3 ^1B3u -194.0365010095
1 ^3B3u -195.0203448603
2 ^3B3u -194.1166427497
3 ^3B3u -194.1005107309
1 ^1B2u -194.9888328245
2 ^1B2u -194.0911909027
3 ^1B2u -194.0365010094
1 ^3B2u -195.0203448482
2 ^3B2u -194.1166430537
3 ^3B2u -194.1005106749
1 ^1B1g -194.3918381951
2 ^1B1g -194.3787347206
3 ^1B1g -194.2579604767
1 ^3B1g -194.4311141945
2 ^3B1g -194.3923221679
3 ^3B1g -194.3073708457
1 ^1B1u -194.8827817015
2 ^1B1u -194.8160488088
3 ^1B1u -194.0931404529
1 ^3B1u -194.9536845936
2 ^3B1u -194.9116560161
3 ^3B1u -194.1680970802
1 ^1B2g -194.8386317017
2 ^1B2g -194.4780664246
3 ^1B2g -194.2548279962
1 ^3B2g -194.8496281726
2 ^3B2g -194.5278946543
3 ^3B2g -194.2801503329
1 ^1B3g -194.8386317017
2 ^1B3g -194.4780664246
3 ^1B3g -194.2548279962
1 ^3B3g -194.8496281726
2 ^3B3g -194.5278946543
3 ^3B3g -194.2801503329
1 ^1Au -194.8827823549
2 ^1Au -194.8801340988
3 ^1Au -194.2028943815
1 ^3Au -194.9116608546
2 ^3Au -194.8777604132
3 ^3Au -194.2265159905
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2482.939 471.730
Date and time (Linux) : Wed Oct 9 09:45:15 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 41 minutes 23 seconds
Total wall time used in DALTON: 7 minutes 52 seconds
Date and time (Linux) : Wed Oct 9 09:45:15 2019
Host name : nazare089.cluster
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