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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-21.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:01:26 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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 1.05000000 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 1.0500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.730809 0.000000 1.000000 0.000000
IC 11.730809 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 43081.34 MHz ( 1.437039 cm-1)
@ Nuclear repulsion energy : 38.571428571429 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.04 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
-26.394480 -1.977495 -0.759745
Huckel EHT eigenvalues for symmetry : 2
-0.851305
Huckel EHT eigenvalues for symmetry : 3
-0.851305
Huckel EHT eigenvalues for symmetry : 5
-26.395641 -1.375592 -0.467446
Huckel EHT eigenvalues for symmetry : 6
-0.608695
Huckel EHT eigenvalues for symmetry : 7
-0.608695
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:01:26 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.345775398 2.97D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997983
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.593855092 5.66D-01 -2.48D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990561
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.606867863 1.51D-01 -1.30D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995643
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.607902410 3.52D-02 -1.03D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993991
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.607965693 4.13D-03 -6.33D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994260
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.607966585 4.88D-04 -8.92D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994234
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.607966601 4.32D-05 -1.64D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994235
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.607966601 3.69D-06 -1.25D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994235
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.607966601 3.54D-07 -8.53D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.607966601277 3.54D-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 -26.39129767 -2.01751179 -0.87125991 1.46527936 1.54039766
3.73433228 3.95380405 7.51427490
2 B3u -0.90977796 1.35089627 3.29594813
3 B2u -0.90977796 1.35089627 3.29594813
4 B1g 3.73433228
5 B1u -26.39066733 -1.39238481 0.46100683 1.30806714 2.34323770
4.03152499 5.55298843 8.32857586
6 B2g -0.57502446 1.49075711 4.76399731
7 B3g -0.57502446 1.49075711 4.76399731
8 Au 4.03152499
E(LUMO) : 0.46100683 au (symmetry 5)
- E(HOMO) : -0.57502446 au (symmetry 6)
------------------------------------------
gap : 1.03603129 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.607966601277
@ Nuclear repulsion: 38.571428571429
@ Electronic energy: -237.179395172706
@ Final gradient norm: 0.000000354140
Date and time (Linux) : Wed Oct 9 10:01:26 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7076 -0.0013 -0.0078 -0.1376 -0.3628 -0.0000 0.1356
2 F :s 0.0035 0.6418 0.2106 -0.6743 -1.5101 -0.0000 0.6631
3 F :s -0.0010 -0.0926 0.1489 1.0093 1.7745 0.0000 -0.5306
4 F :pz -0.0017 -0.2219 0.6752 -0.8090 0.3169 0.0000 -0.4489
5 F :pz 0.0013 0.0596 -0.0633 1.1043 -0.4784 -0.0000 0.4503
6 F :dxx -0.0005 -0.0032 0.0034 -0.0527 -0.0608 0.3489 0.1847
7 F :dyy -0.0005 -0.0032 0.0034 -0.0527 -0.0608 -0.3489 0.1847
8 F :dzz -0.0007 0.0188 -0.0257 0.0050 -0.1703 0.0000 -0.3646
Orbital 8
1 F :s 0.3641
2 F :s 2.7778
3 F :s -0.8661
5 F :pz -0.0516
6 F :dxx -0.5950
7 F :dyy -0.5950
8 F :dzz -0.4879
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6747 -0.9569 0.0799
2 F :px -0.0359 1.0633 0.0065
3 F :dxz -0.0266 0.0239 0.6569
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6747 -0.9569 0.0799
2 F :py -0.0359 1.0633 0.0065
3 F :dyz -0.0266 0.0239 0.6569
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6978
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0019 0.0096 0.0023 0.5836 -0.0000 -0.2073
2 F :s 0.0029 0.7150 -0.3473 -0.0918 2.2597 -0.0000 -0.5282
3 F :s -0.0022 0.0690 -0.7634 -0.7933 -4.6081 0.0000 2.1061
4 F :pz -0.0016 0.1666 0.6727 -0.9557 -0.0839 -0.0000 -0.3223
5 F :pz 0.0018 -0.0448 0.6899 1.7499 1.5650 -0.0000 -0.9025
6 F :dxx -0.0004 0.0016 -0.0012 0.0038 0.0945 -0.3584 -0.3191
7 F :dyy -0.0004 0.0016 -0.0012 0.0038 0.0945 0.3584 -0.3191
8 F :dzz -0.0004 -0.0066 0.0126 -0.0464 0.1177 -0.0000 0.5026
Orbital 8
1 F :s 0.3024
2 F :s 2.6083
3 F :s 0.2481
4 F :pz 0.1550
5 F :pz -0.5659
6 F :dxx -0.6038
7 F :dyy -0.6038
8 F :dzz -0.6913
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7638 -0.9064 0.0416
2 F :px 0.0447 1.4425 -0.2504
3 F :dxz 0.0017 0.0172 0.7910
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7638 -0.9064 0.0416
2 F :py 0.0447 1.4425 -0.2504
3 F :dyz 0.0017 0.0172 0.7910
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7168
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 10:01:26 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3913
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3907
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -198.9733918591931285
Iter. 1: Coupled cluster CC2 energy : -198.9733748197243699
Iter. 2: Coupled cluster CC2 energy : -198.9750313831570736
Iter. 3: Coupled cluster CC2 energy : -198.9751470967741795
Iter. 4: Coupled cluster CC2 energy : -198.9751429583110678
Iter. 5: Coupled cluster CC2 energy : -198.9751423959426688
Iter. 6: Coupled cluster CC2 energy : -198.9751428775783495
Iter. 7: Coupled cluster CC2 energy : -198.9751428646835620
Iter. 8: Coupled cluster CC2 energy : -198.9751428663086301
CC2 energy converged to within 0.10D-07 is -198.975142866309
Final 2-norm of the CC vector function: 4.42208190D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6079666013
Total MP2 energy: -198.9733918592
Total CC2 energy: -198.9751428663
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2469662587 33.9316779620
2 1.5212173667 41.3944302332
3 1.6117692456 43.8584721994
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.728176607620924
@@ 1 2 -197.453925499570147
@@ 1 3 -197.363373620725071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8269 %
Double Excitation Contribution : 4.1731 %
||T1||/||T2|| : 4.7920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.966282 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.041120 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.095940 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.051718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.3944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0821 %
Double Excitation Contribution : 1.9179 %
||T1||/||T2|| : 7.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.684526 |
| 7 7 | 1 1 | 23 | | 0.684526 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.038623 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | 0.038623 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.031570 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.031570 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.030651 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.030651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198073
Printed all double excitations greater than 0.027698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3397 %
Double Excitation Contribution : 4.6603 %
||T1||/||T2|| : 4.5230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.329301 |
| 3 3 | 1 1 | 13 | | -0.329301 |
| 6 6 | 1 1 | 21 | | 0.593784 |
| 7 7 | 1 1 | 23 | | 0.593784 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.060965 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | 0.060965 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.069210 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.069210 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.071579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195284
Printed all double excitations greater than 0.043175
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1508217390 31.3154524961
2 1.3921910466 37.8834454625
3 1.4612215168 39.7618601099
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.824321127345286
@@ 1 2 -197.582951819714566
@@ 1 3 -197.513921349494524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1493 %
Double Excitation Contribution (+/-): 0.2127 % / 0.6379 %
||T1||/||T2|| : 10.7960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.970069 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.027267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6840 %
Double Excitation Contribution (+/-): 0.1181 % / 0.1980 %
||T1||/||T2|| : 17.7597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.325579 |
| 3 3 | 1 1 | 13 | | 0.325579 |
| 6 6 | 1 1 | 21 | | 0.600881 |
| 7 7 | 1 1 | 23 | | 0.600881 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011979 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5400 %
Double Excitation Contribution (+/-): 0.1502 % / 0.3098 %
||T1||/||T2|| : 14.7110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.269020 |
| 3 3 | 1 1 | 13 | | 0.269020 |
| 6 6 | 1 1 | 21 | | -0.652082 |
| 7 7 | 1 1 | 23 | | 0.652082 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | -0.014627 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.014733 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.014627 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.014733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.013564
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4428798163 12.0513728413
2 1.2958245626 35.2611800416
3 1.7126630251 46.6039315977
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.532263049967185
@@ 2 2 -197.679318303710829
@@ 2 3 -197.262479841225087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7515 %
Double Excitation Contribution : 2.2485 %
||T1||/||T2|| : 6.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.977718 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.040749 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.037104 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.036809 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.065604 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197739
Printed all double excitations greater than 0.029990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4819 %
Double Excitation Contribution : 3.5181 %
||T1||/||T2|| : 5.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.966845 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.044585 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.049195 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.044304 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.055078 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.038219 |
| 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.037933 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.068011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9355 %
Double Excitation Contribution : 2.0645 %
||T1||/||T2|| : 6.8875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.986814 |
+-----------------------------------------------------------------------------+
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.054104 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.058911 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.028902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028737
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3764878579 10.2447557511
2 1.2681738045 34.5087646399
3 1.6858575311 45.8745170013
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.598655008430796
@@ 2 2 -197.706969061785742
@@ 2 3 -197.289285335234894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2897 %
Double Excitation Contribution (+/-): 0.2004 % / 0.5099 %
||T1||/||T2|| : 11.8230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.983474 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.017093 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024013 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.017991 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.030260 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.018382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.016856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8642 %
Double Excitation Contribution (+/-): 0.3565 % / 0.7793 %
||T1||/||T2|| : 9.3297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.969090 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.022543 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.021726 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.030444 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.026558 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.031605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3279 %
Double Excitation Contribution (+/-): 0.2046 % / 0.4676 %
||T1||/||T2|| : 12.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.967093 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.019845 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.018158 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.021280 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.024354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016397
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4428798163 12.0513728413
2 1.2958245626 35.2611800416
3 1.7126630251 46.6039315977
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.532263049967185
@@ 3 2 -197.679318303710829
@@ 3 3 -197.262479841225058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7515 %
Double Excitation Contribution : 2.2485 %
||T1||/||T2|| : 6.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.977718 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.040749 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.036809 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.065604 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037938 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.037104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197739
Printed all double excitations greater than 0.029990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4819 %
Double Excitation Contribution : 3.5181 %
||T1||/||T2|| : 5.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.966845 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.044304 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.049195 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.044585 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.038219 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.055078 |
| 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.037933 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.068011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9355 %
Double Excitation Contribution : 2.0645 %
||T1||/||T2|| : 6.8875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.986814 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.054104 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.058911 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.028902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028737
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3764878579 10.2447557511
2 1.2681738045 34.5087646399
3 1.6858575311 45.8745170013
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.598655008430796
@@ 3 2 -197.706969061785742
@@ 3 3 -197.289285335234894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2897 %
Double Excitation Contribution (+/-): 0.2004 % / 0.5099 %
||T1||/||T2|| : 11.8230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.983474 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.017093 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.017991 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.030260 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.018382 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.016856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8642 %
Double Excitation Contribution (+/-): 0.3565 % / 0.7793 %
||T1||/||T2|| : 9.3297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.969090 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.021726 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.022543 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.030444 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.026558 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.031605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3279 %
Double Excitation Contribution (+/-): 0.2046 % / 0.4676 %
||T1||/||T2|| : 12.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.967093 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.019845 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.018158 |
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.021280 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.024354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016397
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.271
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.5097370322 41.0820344378
2 1.5212182491 41.3944542445
3 1.6848489933 45.8470732933
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.465405834158474
@@ 4 2 -197.453924617171424
@@ 4 3 -197.290293872977202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 41.0820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2575 %
Double Excitation Contribution : 1.7425 %
||T1||/||T2|| : 7.5092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.675780 |
| 7 6 | 1 1 | 8 | | 0.675780 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.035902 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.035902 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.027518 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.027518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8153 %
Double Excitation Contribution : 2.1847 %
||T1||/||T2|| : 6.6913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.683592 |
| 7 6 | 1 1 | 8 | | 0.683592 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.042739 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.038574 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.038574 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.031511 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.031511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197803
Printed all double excitations greater than 0.029561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5060 %
Double Excitation Contribution : 4.4940 %
||T1||/||T2|| : 4.6100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.671809 |
| 3 2 | 1 1 | 3 | | -0.671809 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.048575 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.048575 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.042595 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.075440 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.042595 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.075440 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.042595 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.042595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042398
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
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 1.4612217072 39.7618652900
2 1.5102699349 41.0965354606
3 1.6662164268 45.3400553675
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.513921159129666
@@ 4 2 -197.464872931362436
@@ 4 3 -197.308926439475812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5400 %
Double Excitation Contribution (+/-): 0.1502 % / 0.3098 %
||T1||/||T2|| : 14.7110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.269018 |
| 3 2 | 1 1 | 3 | | 0.269018 |
| 6 7 | 1 1 | 10 | | 0.652083 |
| 7 6 | 1 1 | 8 | | 0.652083 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.014627 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014733 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.014627 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.013564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2802 %
Double Excitation Contribution (+/-): 0.2296 % / 0.4901 %
||T1||/||T2|| : 11.7446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.679524 |
| 7 6 | 1 1 | 8 | | -0.679524 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.020839 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.017827 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.018080 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.017827 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.018080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.3401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9818 %
Double Excitation Contribution (+/-): 0.7712 % / 1.2471 %
||T1||/||T2|| : 6.9677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.653546 |
| 3 2 | 1 1 | 3 | | -0.653546 |
| 6 7 | 1 1 | 10 | | 0.250433 |
| 7 6 | 1 1 | 8 | | 0.250433 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.037244 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.037244 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.039539 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.039539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028413
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8941943144 24.3322650473
2 1.3646037167 37.1327560303
3 1.4683684110 39.9563369936
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.080948551916578
@@ 5 2 -197.610539149578983
@@ 5 3 -197.506774455303002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5499 %
Double Excitation Contribution : 2.4501 %
||T1||/||T2|| : 6.3099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.957340 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.084370 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.048692 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.038654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7424 %
Double Excitation Contribution : 2.2576 %
||T1||/||T2|| : 6.5798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.696228 |
| 3 7 | 1 1 | 24 | | -0.696228 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.043375 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.043375 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.033776 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.033776 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.043183 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.043183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6210 %
Double Excitation Contribution : 3.3790 %
||T1||/||T2|| : 5.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.601944 |
| 3 7 | 1 1 | 24 | | 0.601944 |
| 5 1 | 1 1 | 1 | | -0.221102 |
| 5 1 | 2 2 | 8 | | -0.386532 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.057970 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.057970 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.040351 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042569 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036764
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6858673932 18.6634011522
2 1.2523628950 34.0785279059
3 1.3166641083 35.8282529263
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.289275473154333
@@ 5 2 -197.722779971316243
@@ 5 3 -197.658478758012649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5317 %
Double Excitation Contribution (+/-): 0.1361 % / 0.3322 %
||T1||/||T2|| : 14.5785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.981121 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4524 %
Double Excitation Contribution (+/-): 0.2096 % / 0.3381 %
||T1||/||T2|| : 13.4760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.672967 |
| 3 7 | 1 1 | 24 | | 0.672967 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.019185 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.019185 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.015863 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.015863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2695 %
Double Excitation Contribution (+/-): 0.2653 % / 0.4652 %
||T1||/||T2|| : 11.6576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.695541 |
| 3 7 | 1 1 | 24 | | 0.695541 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.020004 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.020004 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | 0.019603 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.019603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017093
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7490124390 20.3816652564
2 1.4663820905 39.9022864644
3 1.5289687142 41.6053551266
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.226130427282868
@@ 6 2 -197.508760775762880
@@ 6 3 -197.446174152126702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7071 %
Double Excitation Contribution : 3.2929 %
||T1||/||T2|| : 5.4193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.972715 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.055242 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.095274 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.048383 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.055918 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.047807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196680
Printed all double excitations greater than 0.036293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6442 %
Double Excitation Contribution : 2.3558 %
||T1||/||T2|| : 6.4381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.913326 |
| 1 6 | 2 1 | 15 | | -0.216981 |
| 5 2 | 2 1 | 6 | | 0.306043 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.057588 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.038500 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.032546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.030697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4050 %
Double Excitation Contribution : 2.5950 %
||T1||/||T2|| : 6.1267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.959423 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.036544 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.061418 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.053169 |
| 1 5 5 6 | 2 6 1 1 | 18 18 | 443 | -0.035897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032218
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6939194738 18.8825094123
2 1.4259500871 38.8020756830
3 1.5008972716 40.8414923166
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.281223392508736
@@ 6 2 -197.549192779256941
@@ 6 3 -197.474245594731428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1088 %
Double Excitation Contribution (+/-): 0.2229 % / 0.6683 %
||T1||/||T2|| : 10.5454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.982576 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.040430 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.023005 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.018884 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027324 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.023181 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.021369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3436 %
Double Excitation Contribution (+/-): 0.1979 % / 0.4585 %
||T1||/||T2|| : 12.3024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.908039 |
| 5 2 | 2 1 | 6 | | 0.381682 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.024756 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.022995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.2974 % / 0.5815 %
||T1||/||T2|| : 10.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.982065 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.030951 |
| 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.030482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018749
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 15
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 0.7490124390 20.3816652564
2 1.4663820905 39.9022864644
3 1.5289687142 41.6053551266
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.226130427282868
@@ 7 2 -197.508760775762852
@@ 7 3 -197.446174152126702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7071 %
Double Excitation Contribution : 3.2929 %
||T1||/||T2|| : 5.4193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.972715 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.055242 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.095274 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.048383 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.055918 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.047807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196680
Printed all double excitations greater than 0.036293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6442 %
Double Excitation Contribution : 2.3558 %
||T1||/||T2|| : 6.4381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.913326 |
| 1 7 | 2 1 | 16 | | -0.216981 |
| 5 3 | 2 1 | 7 | | 0.306043 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.038500 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.057588 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.032546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.030697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4050 %
Double Excitation Contribution : 2.5950 %
||T1||/||T2|| : 6.1267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.959423 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.061418 |
| 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.036544 |
| 5 5 1 7 | 6 4 1 1 | 6 17 | 406 | -0.035897 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.053169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032218
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 15
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 0.6939194738 18.8825094123
2 1.4259500871 38.8020756830
3 1.5008972716 40.8414923166
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.281223392508764
@@ 7 2 -197.549192779256913
@@ 7 3 -197.474245594731428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1088 %
Double Excitation Contribution (+/-): 0.2229 % / 0.6683 %
||T1||/||T2|| : 10.5454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.982576 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.040430 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.023005 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.018884 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027324 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.021369 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.023181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3436 %
Double Excitation Contribution (+/-): 0.1979 % / 0.4585 %
||T1||/||T2|| : 12.3024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.908039 |
| 5 3 | 2 1 | 7 | | 0.381682 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.024756 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.022995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.2974 % / 0.5815 %
||T1||/||T2|| : 10.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.982065 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | 0.030951 |
| 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.030482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018749
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3575404530 36.9405548462
2 1.3646038794 37.1327604572
3 1.8371470689 49.9913147427
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.617602413343519
@@ 8 2 -197.610538986891839
@@ 8 3 -197.137995797384036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8659 %
Double Excitation Contribution : 2.1341 %
||T1||/||T2|| : 6.7719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.695578 |
| 3 6 | 1 1 | 8 | | 0.695583 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.032805 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.042639 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.042639 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.032807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7424 %
Double Excitation Contribution : 2.2576 %
||T1||/||T2|| : 6.5798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.696219 |
| 3 6 | 1 1 | 8 | | 0.696236 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.033776 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.043374 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.043373 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.033777 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.031445 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.031444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7908 %
Double Excitation Contribution : 4.2092 %
||T1||/||T2|| : 4.7705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.690460 |
| 7 2 | 1 1 | 3 | | -0.690323 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.069582 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.048202 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.048211 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.069565 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.042774 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.042779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041033
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3166644767 35.8282629524
2 1.3581278866 36.9565397283
3 1.8144259839 49.3730425675
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.658478389560372
@@ 8 2 -197.617014979717652
@@ 8 3 -197.160716882441875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2696 %
Double Excitation Contribution (+/-): 0.2653 % / 0.4651 %
||T1||/||T2|| : 11.6578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.695540 |
| 3 6 | 1 1 | 8 | | 0.695542 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.020004 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.020004 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.019603 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.019603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1311 %
Double Excitation Contribution (+/-): 0.3159 % / 0.5530 %
||T1||/||T2|| : 10.6809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.700105 |
| 3 6 | 1 1 | 8 | | -0.700104 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.021475 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.021475 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.021020 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.021020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.3730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2153 %
Double Excitation Contribution (+/-): 0.6659 % / 1.1188 %
||T1||/||T2|| : 7.4183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.695273 |
| 7 2 | 1 1 | 3 | | 0.695255 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.033732 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.035904 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.033730 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.035902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026719
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -198.9751428663086301
Iter. 1: Coupled cluster CCSD energy : -198.9768992752157999
Iter. 2: Coupled cluster CCSD energy : -198.9816144131053761
Iter. 3: Coupled cluster CCSD energy : -198.9817357672589822
Iter. 4: Coupled cluster CCSD energy : -198.9817896809986735
Iter. 5: Coupled cluster CCSD energy : -198.9817831035973938
Iter. 6: Coupled cluster CCSD energy : -198.9817770686693450
Iter. 7: Coupled cluster CCSD energy : -198.9817765305245985
Iter. 8: Coupled cluster CCSD energy : -198.9817764299586997
Iter. 9: Coupled cluster CCSD energy : -198.9817764259426269
CCSD energy converged to within 0.10D-07 is -198.981776425943
Final 2-norm of the CC vector function: 5.40147539D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6079666013
Total RSTAR energy: -198.9751428663
Total CCSD energy: -198.9817764259
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0193945175 27.7391358777
2 1.0273496384 27.9556057271
3 1.2330154114 33.5520560951
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.962381908425954
@@ 1 2 -197.954426787591927
@@ 1 3 -197.748761014591366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5618 %
Double Excitation Contribution : 99.4382 %
||T1||/||T2|| : 0.0752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.051159 |
| 7 7 | 1 1 | 23 | | -0.051159 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.649326 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.649326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.014990
Printed all double excitations greater than 0.199437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8155 %
Double Excitation Contribution : 90.1845 %
||T1||/||T2|| : 0.3299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.301344 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.614082 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.614082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9192
Printed all single excitations greater than 0.062659
Printed all double excitations greater than 0.189931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1688 %
Double Excitation Contribution : 9.8312 %
||T1||/||T2|| : 3.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.937564 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.084538 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.084538 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.165319 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.072004 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.096216 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.096216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.189914
Printed all double excitations greater than 0.062710
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1410638985 31.0499281495
2 1.3867552227 37.7355291711
3 1.4577132339 39.6663948769
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.840712527469293
@@ 1 2 -197.595021203204794
@@ 1 3 -197.524063191996106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8862 %
Double Excitation Contribution (+/-): 0.1862 % / 0.9276 %
||T1||/||T2|| : 9.4224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.969164 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.033046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6229 %
Double Excitation Contribution (+/-): 0.1131 % / 0.2640 %
||T1||/||T2|| : 16.2530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.339349 |
| 3 3 | 1 1 | 13 | | 0.339349 |
| 6 6 | 1 1 | 21 | | 0.594126 |
| 7 7 | 1 1 | 23 | | 0.594126 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 11 6 | (+) 61 | -0.002789 |
| 3 1 3 1 | 1 1 1 2 | 13 6 | (+) 84 | -0.002789 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004180 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.002582 |
| 6 1 6 1 | 1 2 1 1 | 21 2 | (+) 212 | -0.002532 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005672 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004890 |
| 7 1 7 1 | 1 2 1 1 | 23 2 | (+) 255 | -0.002532 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005672 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004890 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004801 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005034 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002878 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007441 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003600 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007441 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003600 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005034 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002878 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.002664 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.002932 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.004187 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003105 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.002664 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.002932 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.004187 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003105 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011666 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004719 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.003186 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007100 |
| 5 2 6 1 | 4 1 1 1 | 16 1 | (-) 421 | -0.002497 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.002865 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.006342 |
| 5 2 6 1 | 2 1 1 2 | 14 3 | (-) 394 | -0.002723 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004185 |
| 8 2 7 1 | 1 1 1 1 | 19 1 | (-) 472 | 0.002497 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003686 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.004402 |
| 6 1 5 2 | 1 4 1 1 | 11 8 | (-) 363 | -0.002639 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002929 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004402 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.002929 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.008792 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004883 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004883 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.005643 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | 0.002570 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.002570 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004719 |
| 8 3 6 1 | 1 1 1 1 | 13 1 | (-) 569 | 0.002497 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.003186 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007100 |
| 5 3 7 1 | 4 1 1 1 | 17 1 | (-) 627 | 0.002497 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.002865 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.006342 |
| 5 3 7 1 | 2 1 1 2 | 15 3 | (-) 598 | -0.002723 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004185 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004402 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.002929 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003686 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.004402 |
| 7 1 5 3 | 1 4 1 1 | 11 9 | (-) 554 | -0.002639 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002929 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004883 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.008792 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004883 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.002570 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.005643 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | -0.002570 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005184 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005184 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.005900 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.003919 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.007087 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.010612 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.011237 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.005463 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007240 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.007087 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.010612 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.011237 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.005463 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007240 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003375 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.006251 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.006251 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.005817 |
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.003170 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.007341 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.005679 |
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.003170 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.005679 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.007341 |
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.005950 |
| 5 6 2 1 | 4 1 1 1 | 8 1 | (-) 1100 | -0.002724 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.004826 |
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002909 |
| 8 6 3 1 | 1 1 1 1 | 11 1 | (-) 1127 | 0.002724 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | 0.003347 |
| 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002839 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003347 |
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006206 |
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | 0.002830 |
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002830 |
| 8 7 2 1 | 1 1 1 1 | 5 1 | (-) 1272 | 0.002724 |
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.005950 |
| 5 7 3 1 | 4 1 1 1 | 9 1 | (-) 1298 | 0.002724 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.004826 |
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002909 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003347 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | -0.003347 |
| 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002839 |
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006206 |
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002830 |
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | -0.002830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.002456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5094 %
Double Excitation Contribution (+/-): 0.1120 % / 0.3786 %
||T1||/||T2|| : 14.2424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.291067 |
| 3 3 | 1 1 | 13 | | 0.291067 |
| 6 6 | 1 1 | 21 | | -0.642426 |
| 7 7 | 1 1 | 23 | | 0.642426 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.016292 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.014435 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.014435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014008
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4413906026 12.0108492746
2 1.2900317387 35.1035492837
3 1.6449592002 44.7616168056
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.540385823319639
@@ 2 2 -197.691744687284455
@@ 2 3 -197.336817225769892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0888 %
Double Excitation Contribution : 2.9112 %
||T1||/||T2|| : 5.7750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.974082 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.050474 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034774 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034626 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.087602 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.038586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.034124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7519 %
Double Excitation Contribution : 5.2481 %
||T1||/||T2|| : 4.2490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.957194 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.059163 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.081363 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.057611 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062311 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.050575 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.092201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194681
Printed all double excitations greater than 0.045818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.7616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3848 %
Double Excitation Contribution : 92.6152 %
||T1||/||T2|| : 0.2824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.249606 |
| 5 6 | 1 1 | 13 | | 0.082181 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.452425 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.820037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.054350
Printed all double excitations greater than 0.192474
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3737486933 10.1702192905
2 1.2619307693 34.3388830085
3 1.6100315451 43.8111869648
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.608027732675112
@@ 2 2 -197.719845656688392
@@ 2 3 -197.371744880807711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1706 %
Double Excitation Contribution (+/-): 0.1627 % / 0.6667 %
||T1||/||T2|| : 10.9345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.982240 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.028839 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.036749 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.018960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5398 %
Double Excitation Contribution (+/-): 0.2942 % / 1.1660 %
||T1||/||T2|| : 8.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.965227 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.031917 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030388 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.024789 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.028818 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.027631 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.025703 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.043867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7848 %
Double Excitation Contribution (+/-): 1.2208 % / 73.9944 %
||T1||/||T2|| : 0.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.118282 |
| 2 1 | 1 2 | 3 | | 0.460284 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.429090 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.715799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.099569
Printed all double excitations greater than 0.173453
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4413906026 12.0108492746
2 1.2900317387 35.1035492837
3 1.6449592002 44.7616168056
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.540385823319639
@@ 3 2 -197.691744687284455
@@ 3 3 -197.336817225769892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0888 %
Double Excitation Contribution : 2.9112 %
||T1||/||T2|| : 5.7750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.974082 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.050474 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034626 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.087602 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.038586 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.034124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7519 %
Double Excitation Contribution : 5.2481 %
||T1||/||T2|| : 4.2490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.957194 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062311 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.057611 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.081363 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.059163 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.050575 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.092201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194681
Printed all double excitations greater than 0.045818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.7616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3848 %
Double Excitation Contribution : 92.6152 %
||T1||/||T2|| : 0.2824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.249606 |
| 5 7 | 1 1 | 14 | | 0.082181 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.452425 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.820037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.054350
Printed all double excitations greater than 0.192474
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3737486933 10.1702192905
2 1.2619307693 34.3388830085
3 1.6100315451 43.8111869648
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.608027732675083
@@ 3 2 -197.719845656688392
@@ 3 3 -197.371744880807711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1706 %
Double Excitation Contribution (+/-): 0.1627 % / 0.6667 %
||T1||/||T2|| : 10.9345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.982240 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.036749 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.018960 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.028839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5398 %
Double Excitation Contribution (+/-): 0.2942 % / 1.1660 %
||T1||/||T2|| : 8.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.965227 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.024789 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.028818 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030388 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.031917 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.027631 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.025703 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.043867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7848 %
Double Excitation Contribution (+/-): 1.2208 % / 73.9944 %
||T1||/||T2|| : 0.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.118282 |
| 3 1 | 1 2 | 3 | | 0.460284 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.429090 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.715799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.099569
Printed all double excitations greater than 0.173453
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0193966326 27.7391934332
2 1.5079953098 41.0346397606
3 1.5207829367 41.3826087916
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.962379793300158
@@ 4 2 -197.473781116187354
@@ 4 3 -197.460993489202309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2923 %
Double Excitation Contribution : 99.7077 %
||T1||/||T2|| : 0.0541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.036899 |
| 7 6 | 1 1 | 8 | | -0.036899 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.936606 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.283526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.010812
Printed all double excitations greater than 0.199708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0822 %
Double Excitation Contribution : 1.9178 %
||T1||/||T2|| : 7.1514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.216262 |
| 3 2 | 1 1 | 3 | | 0.216262 |
| 6 7 | 1 1 | 10 | | -0.666043 |
| 7 6 | 1 1 | 8 | | 0.666043 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.034192 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.034192 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.028383 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.028383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198073
Printed all double excitations greater than 0.027697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1149 %
Double Excitation Contribution : 2.8851 %
||T1||/||T2|| : 5.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.671359 |
| 7 6 | 1 1 | 8 | | 0.671359 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.037167 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.061586 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.036308 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.036308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197094
Printed all double excitations greater than 0.033971
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9906835367 26.9578703481
2 1.4577141141 39.6664188276
3 1.5073379730 41.0167527163
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.991092889225143
@@ 4 2 -197.524062311824281
@@ 4 3 -197.474438452988835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1346 %
Double Excitation Contribution (+/-): 0.1153 % / 98.7501 %
||T1||/||T2|| : 0.1071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.073033 |
| 7 6 | 1 1 | 8 | | 0.073033 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.944546 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.235660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.021304
Printed all double excitations greater than 0.198862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5095 %
Double Excitation Contribution (+/-): 0.1120 % / 0.3785 %
||T1||/||T2|| : 14.2430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.291071 |
| 3 2 | 1 1 | 3 | | 0.291071 |
| 6 7 | 1 1 | 10 | | 0.642424 |
| 7 6 | 1 1 | 8 | | 0.642424 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014434 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0976 %
Double Excitation Contribution (+/-): 0.1622 % / 0.7402 %
||T1||/||T2|| : 10.4791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.229424 |
| 3 2 | 1 1 | 3 | | -0.229424 |
| 6 7 | 1 1 | 10 | | 0.665450 |
| 7 6 | 1 1 | 8 | | -0.665450 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.037418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018999
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8914521214 24.2576461800
2 1.3637213299 37.1087450625
3 1.4621296766 39.7865723954
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.090324304551700
@@ 5 2 -197.618055096068872
@@ 5 3 -197.519646749318611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6667 %
Double Excitation Contribution : 3.3333 %
||T1||/||T2|| : 5.3852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.952044 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.110086 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.052691 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196638
Printed all double excitations greater than 0.036515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9072 %
Double Excitation Contribution : 3.0928 %
||T1||/||T2|| : 5.5976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.691752 |
| 3 7 | 1 1 | 24 | | -0.691752 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.043198 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.043198 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.046138 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.046138 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.051241 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.051241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2231 %
Double Excitation Contribution : 10.7769 %
||T1||/||T2|| : 2.8773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.569409 |
| 3 7 | 1 1 | 24 | | 0.569409 |
| 5 1 | 1 1 | 1 | | -0.293699 |
| 5 1 | 2 2 | 8 | | -0.355532 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.070149 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.179426 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.179426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.188916
Printed all double excitations greater than 0.065656
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6800251228 18.5044248896
2 1.1864032156 32.2836737273
3 1.2537915648 34.1174039896
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.301751303119545
@@ 5 2 -197.795373210352892
@@ 5 3 -197.727984861118387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4403 %
Double Excitation Contribution (+/-): 0.1199 % / 0.4398 %
||T1||/||T2|| : 13.3291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.979917 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.014963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6259 %
Double Excitation Contribution (+/-): 0.1412 % / 80.2329 %
||T1||/||T2|| : 0.4941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.300465 |
| 3 7 | 1 1 | 24 | | -0.300465 |
| 5 1 | 1 1 | 1 | | -0.091854 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.621092 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.621092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.088602
Printed all double excitations greater than 0.179303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1294 %
Double Excitation Contribution (+/-): 0.1679 % / 1.7027 %
||T1||/||T2|| : 7.2428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.664414 |
| 3 7 | 1 1 | 24 | | 0.664414 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.081332 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.081332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027354
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7369051768 20.0522098932
2 1.4158989596 38.5285705927
3 1.4574577232 39.6594420748
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.244871249108201
@@ 6 2 -197.565877466321979
@@ 6 3 -197.524318702777236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8971 %
Double Excitation Contribution : 6.1029 %
||T1||/||T2|| : 3.9225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.957897 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.078204 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.168928 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.054969 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.066418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193801
Printed all double excitations greater than 0.049408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9297 %
Double Excitation Contribution : 90.0703 %
||T1||/||T2|| : 0.3320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.205015 |
| 1 6 | 2 1 | 15 | | 0.112884 |
| 5 2 | 1 1 | 5 | | 0.157343 |
| 5 2 | 2 1 | 6 | | -0.130515 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.902382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.063023
Printed all double excitations greater than 0.189811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9620 %
Double Excitation Contribution : 11.0380 %
||T1||/||T2|| : 2.8389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.874991 |
| 1 6 | 2 1 | 15 | | -0.228822 |
| 5 2 | 2 1 | 6 | | 0.261039 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.240487 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.108734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.188639
Printed all double excitations greater than 0.066447
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6880882885 18.7238347896
2 1.3513249701 36.7714229549
3 1.4172587167 38.5655714655
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.293688137411579
@@ 6 2 -197.630451455805684
@@ 6 3 -197.564517709227260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7831 %
Double Excitation Contribution (+/-): 0.1615 % / 1.0554 %
||T1||/||T2|| : 9.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.980298 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.063902 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026242 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.022921 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031967 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4319 %
Double Excitation Contribution (+/-): 1.4594 % / 82.1087 %
||T1||/||T2|| : 0.4434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.229504 |
| 1 6 | 2 1 | 15 | | 0.211218 |
| 5 2 | 1 1 | 5 | | 0.197384 |
| 5 2 | 2 1 | 6 | | -0.137566 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.865662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.081073
Printed all double excitations greater than 0.182831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7862 %
Double Excitation Contribution (+/-): 0.1790 % / 1.0348 %
||T1||/||T2|| : 9.0215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.904966 |
| 5 2 | 2 1 | 6 | | 0.385322 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.048754 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.035078 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026030 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.022481 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.025220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022034
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7369051768 20.0522098932
2 1.4158989596 38.5285705927
3 1.4574577232 39.6594420748
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.244871249108201
@@ 7 2 -197.565877466321979
@@ 7 3 -197.524318702777236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8971 %
Double Excitation Contribution : 6.1029 %
||T1||/||T2|| : 3.9225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.957897 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.078204 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.168928 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.054969 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.066418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193801
Printed all double excitations greater than 0.049408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9297 %
Double Excitation Contribution : 90.0703 %
||T1||/||T2|| : 0.3320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.205015 |
| 1 7 | 2 1 | 16 | | 0.112884 |
| 5 3 | 1 1 | 6 | | 0.157343 |
| 5 3 | 2 1 | 7 | | -0.130515 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.902382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.063023
Printed all double excitations greater than 0.189811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9620 %
Double Excitation Contribution : 11.0380 %
||T1||/||T2|| : 2.8389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.874991 |
| 1 7 | 2 1 | 16 | | -0.228822 |
| 5 3 | 2 1 | 7 | | 0.261039 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.240487 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.108734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.188639
Printed all double excitations greater than 0.066447
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6880882885 18.7238347896
2 1.3513249701 36.7714229549
3 1.4172587167 38.5655714655
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.293688137411550
@@ 7 2 -197.630451455805684
@@ 7 3 -197.564517709227260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7831 %
Double Excitation Contribution (+/-): 0.1615 % / 1.0554 %
||T1||/||T2|| : 9.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.980298 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.063902 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026242 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.022921 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031967 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4319 %
Double Excitation Contribution (+/-): 1.4594 % / 82.1087 %
||T1||/||T2|| : 0.4434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.229504 |
| 1 7 | 2 1 | 16 | | 0.211218 |
| 5 3 | 1 1 | 6 | | 0.197384 |
| 5 3 | 2 1 | 7 | | -0.137566 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.865662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.081073
Printed all double excitations greater than 0.182831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7862 %
Double Excitation Contribution (+/-): 0.1790 % / 1.0348 %
||T1||/||T2|| : 9.0215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.904966 |
| 5 3 | 2 1 | 7 | | 0.385322 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.048754 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.035078 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026030 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.022481 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.025220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022034
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1791388750 32.0860009650
2 1.3596983316 36.9992737119
3 1.3637213301 37.1087450687
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.802637550923663
@@ 8 2 -197.622078094303703
@@ 8 3 -197.618055095840504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0313 %
Double Excitation Contribution : 98.9687 %
||T1||/||T2|| : 0.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.069795 |
| 3 6 | 1 1 | 8 | | -0.069795 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.690462 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.690462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.020310
Printed all double excitations greater than 0.198966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9556 %
Double Excitation Contribution : 3.0444 %
||T1||/||T2|| : 5.6433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.690461 |
| 3 6 | 1 1 | 8 | | 0.690461 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.043047 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.043047 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.063576 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.063576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9072 %
Double Excitation Contribution : 3.0928 %
||T1||/||T2|| : 5.5976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.691752 |
| 3 6 | 1 1 | 8 | | 0.691752 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.043198 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.043198 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.051241 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.051241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035172
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1842036041 32.2238192529
2 1.3181019773 35.8673793325
3 1.3542406116 36.8507615947
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.797572821880834
@@ 8 2 -197.663674448633543
@@ 8 3 -197.627535814354331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9307 %
Double Excitation Contribution (+/-): 0.1321 % / 93.9372 %
||T1||/||T2|| : 0.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.170203 |
| 3 6 | 1 1 | 8 | | -0.170203 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.672635 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.672635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.048706
Printed all double excitations greater than 0.193979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9668 %
Double Excitation Contribution (+/-): 0.2013 % / 0.8319 %
||T1||/||T2|| : 9.7870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.691827 |
| 3 6 | 1 1 | 8 | | 0.691827 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.020727 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.020727 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.040253 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.040253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7501 %
Double Excitation Contribution (+/-): 0.2582 % / 0.9917 %
||T1||/||T2|| : 8.8885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.696717 |
| 3 6 | 1 1 | 8 | | -0.696717 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.039516 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.039516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022360
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -198.9817764259426269
Iter. 1: Coupled cluster CC3 energy : -198.9867023777367763
Iter. 2: Coupled cluster CC3 energy : -198.9865714040383580
Iter. 3: Coupled cluster CC3 energy : -198.9867174750271772
Iter. 4: Coupled cluster CC3 energy : -198.9867166334725255
Iter. 5: Coupled cluster CC3 energy : -198.9867135693854152
Iter. 6: Coupled cluster CC3 energy : -198.9867134323709479
Iter. 7: Coupled cluster CC3 energy : -198.9867135267210756
Iter. 8: Coupled cluster CC3 energy : -198.9867135222255001
CC3 energy converged to within 0.10D-07 is -198.986713522226
Final 2-norm of the CC vector function: 9.77446174D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6079666013
Total RSTAR energy: -198.9817764259
Total CC3 energy: -198.9867135222
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.233015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8860836283 24.1115620525
2 0.9058148775 24.6484766539
3 1.2204551498 33.2102739915
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.100629893899566
@@ 1 2 -198.080898644757099
@@ 1 3 -197.766258372452825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3416 %
Double Excitation Contribution : 99.6584 %
||T1||/||T2|| : 0.0585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.039275 |
| 7 7 | 1 1 | 23 | | -0.039275 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.661097 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.661097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.011689
Printed all double excitations greater than 0.199658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3336 %
Double Excitation Contribution : 95.6664 %
||T1||/||T2|| : 0.2128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.197675 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.639894 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.639894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.041634
Printed all double excitations greater than 0.195618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5058 %
Double Excitation Contribution : 11.4942 %
||T1||/||T2|| : 2.7749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.928013 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.207659 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.084344 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.109120 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.109120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.188155
Printed all double excitations greater than 0.067806
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= 1.220455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886424 24.120820
2 0.906119 24.656758
3 1.220487 33.211132
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.766226832994448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3421 %
Double Excitation Contribution : 99.6579 %
||T1||/||T2|| : 0.0586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.039310 |
| 7 7 | 1 1 | 23 | | -0.039310 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.661053 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.661053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.011698
Printed all double excitations greater than 0.199658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3396 %
Double Excitation Contribution : 95.6604 %
||T1||/||T2|| : 0.2130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.197813 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.639844 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.639844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.041663
Printed all double excitations greater than 0.195612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5128 %
Double Excitation Contribution : 11.4872 %
||T1||/||T2|| : 2.7759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.928051 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.207564 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.084325 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.109063 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.109063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.188163
Printed all double excitations greater than 0.067785
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= 0.906119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894315 24.335538
2 0.913242 24.850567
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= 0.913242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894146 24.330951
2 0.913091 24.846461
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= 0.913091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894149 24.331045
2 0.913094 24.846544
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.073619816931114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3521 %
Double Excitation Contribution : 99.6479 %
||T1||/||T2|| : 0.0594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.039923 |
| 7 7 | 1 1 | 23 | | -0.039923 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.660039 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.660039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.011868
Printed all double excitations greater than 0.199648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4847 %
Double Excitation Contribution : 95.5153 %
||T1||/||T2|| : 0.2167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.201158 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.638590 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.638590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.042354
Printed all double excitations greater than 0.195464
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.894149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894595 24.343167
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.894595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894585 24.342891
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.092128698576090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3525 %
Double Excitation Contribution : 99.6475 %
||T1||/||T2|| : 0.0595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.039950 |
| 7 7 | 1 1 | 23 | | -0.039950 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.659992 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.659992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.011875
Printed all double excitations greater than 0.199647
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.457713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1409912557 31.0479514385
2 1.3855863731 37.7037231533
3 1.4563379755 39.6289721915
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.845722266547398
@@ 1 2 -197.601127149169571
@@ 1 3 -197.530375546701208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7685 %
Double Excitation Contribution (+/-): 0.2025 % / 1.0290 %
||T1||/||T2|| : 8.9555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.968309 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.035601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5869 %
Double Excitation Contribution (+/-): 0.1196 % / 0.2935 %
||T1||/||T2|| : 15.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.344025 |
| 3 3 | 1 1 | 13 | | 0.344025 |
| 6 6 | 1 1 | 21 | | 0.591500 |
| 7 7 | 1 1 | 23 | | 0.591500 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 11 6 | (+) 61 | -0.003036 |
| 3 1 3 1 | 1 1 1 2 | 13 6 | (+) 84 | -0.003036 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004457 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.002637 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005705 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004883 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005705 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004883 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004291 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005297 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002881 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007431 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003794 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007431 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003794 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005297 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002881 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.002670 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003047 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.004220 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003133 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.002670 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003047 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.004220 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003133 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011787 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004783 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.003410 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007495 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003441 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.007328 |
| 5 2 6 1 | 2 1 1 2 | 14 3 | (-) 394 | -0.002928 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004292 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003773 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.004439 |
| 6 1 5 2 | 1 4 1 1 | 11 8 | (-) 363 | -0.002648 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.003025 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004439 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.003025 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.009512 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004929 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004929 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.007252 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | 0.002652 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.002652 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004783 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.003410 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007495 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003441 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.007328 |
| 5 3 7 1 | 2 1 1 2 | 15 3 | (-) 598 | -0.002928 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004292 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004439 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.003025 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003773 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.004439 |
| 7 1 5 3 | 1 4 1 1 | 11 9 | (-) 554 | -0.002648 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.003025 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004929 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.009512 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004929 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.002652 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.007252 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | -0.002652 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005083 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005083 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.006363 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.003997 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.007172 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011511 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012285 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.005648 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007508 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.007172 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011511 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012285 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.005648 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007508 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003490 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.007089 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.007089 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.005722 |
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.003144 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.007746 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006025 |
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.003144 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006025 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.007746 |
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006147 |
| 5 6 2 1 | 4 1 1 1 | 8 1 | (-) 1100 | -0.002731 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.005240 |
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.003063 |
| 8 6 3 1 | 1 1 1 1 | 11 1 | (-) 1127 | 0.002731 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | 0.003372 |
| 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002837 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003372 |
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006680 |
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | 0.002877 |
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002877 |
| 8 7 2 1 | 1 1 1 1 | 5 1 | (-) 1272 | 0.002731 |
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006147 |
| 5 7 3 1 | 4 1 1 1 | 9 1 | (-) 1298 | 0.002731 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.005240 |
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.003063 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003372 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | -0.003372 |
| 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002837 |
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006680 |
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002877 |
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | -0.002877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199586
Printed all double excitations greater than 0.002571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4641 %
Double Excitation Contribution (+/-): 0.1263 % / 0.4096 %
||T1||/||T2|| : 13.6233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.298916 |
| 3 3 | 1 1 | 13 | | 0.298916 |
| 6 6 | 1 1 | 21 | | -0.638634 |
| 7 7 | 1 1 | 23 | | 0.638634 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.016481 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.015684 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.015684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014641
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= 1.456338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140991 31.047939
2 1.385586 37.703724
3 1.456338 39.628968
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.530375693955563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7685 %
Double Excitation Contribution (+/-): 0.2025 % / 1.0290 %
||T1||/||T2|| : 8.9555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.968309 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.035601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5869 %
Double Excitation Contribution (+/-): 0.1196 % / 0.2935 %
||T1||/||T2|| : 15.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.344025 |
| 3 3 | 1 1 | 13 | | 0.344025 |
| 6 6 | 1 1 | 21 | | 0.591500 |
| 7 7 | 1 1 | 23 | | 0.591500 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 11 6 | (+) 61 | -0.003036 |
| 3 1 3 1 | 1 1 1 2 | 13 6 | (+) 84 | -0.003036 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004457 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.002637 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005705 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004883 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005705 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004883 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004291 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005297 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002881 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007431 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003794 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007431 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003794 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005297 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002881 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.002670 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003047 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.004220 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003133 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.002670 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003047 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.004220 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003133 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011787 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004783 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.003410 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007495 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003441 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.007328 |
| 5 2 6 1 | 2 1 1 2 | 14 3 | (-) 394 | -0.002928 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004292 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003773 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.004439 |
| 6 1 5 2 | 1 4 1 1 | 11 8 | (-) 363 | -0.002648 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.003025 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004439 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.003025 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.009512 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004929 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004929 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.007252 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | 0.002652 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.002652 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004783 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.003410 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007495 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003441 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.007328 |
| 5 3 7 1 | 2 1 1 2 | 15 3 | (-) 598 | -0.002928 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004292 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004439 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.003025 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003773 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.004439 |
| 7 1 5 3 | 1 4 1 1 | 11 9 | (-) 554 | -0.002648 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.003025 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004929 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.009512 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004929 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.002652 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.007252 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | -0.002652 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005083 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005083 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.006363 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.003997 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.007172 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011511 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012285 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.005648 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007508 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.007172 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011511 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012285 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.005648 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007508 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003490 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.007089 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.007089 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.005722 |
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.003144 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.007746 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006025 |
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.003144 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006025 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.007746 |
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006147 |
| 5 6 2 1 | 4 1 1 1 | 8 1 | (-) 1100 | -0.002731 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.005240 |
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.003063 |
| 8 6 3 1 | 1 1 1 1 | 11 1 | (-) 1127 | 0.002731 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | 0.003372 |
| 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002837 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003372 |
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006680 |
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | 0.002877 |
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002877 |
| 8 7 2 1 | 1 1 1 1 | 5 1 | (-) 1272 | 0.002731 |
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006147 |
| 5 7 3 1 | 4 1 1 1 | 9 1 | (-) 1298 | 0.002731 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.005240 |
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.003063 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003372 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | -0.003372 |
| 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002837 |
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006680 |
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002877 |
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | -0.002877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199586
Printed all double excitations greater than 0.002571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4641 %
Double Excitation Contribution (+/-): 0.1263 % / 0.4096 %
||T1||/||T2|| : 13.6233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.298916 |
| 3 3 | 1 1 | 13 | | 0.298916 |
| 6 6 | 1 1 | 21 | | -0.638634 |
| 7 7 | 1 1 | 23 | | 0.638634 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.016481 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.015684 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.015684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014641
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= 1.385586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.141019 31.048699
2 1.385607 37.704287
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.601106431009896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7699 %
Double Excitation Contribution (+/-): 0.2023 % / 1.0279 %
||T1||/||T2|| : 8.9606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.968315 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.035576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5874 %
Double Excitation Contribution (+/-): 0.1195 % / 0.2932 %
||T1||/||T2|| : 15.5351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.343981 |
| 3 3 | 1 1 | 13 | | 0.343981 |
| 6 6 | 1 1 | 21 | | 0.591520 |
| 7 7 | 1 1 | 23 | | 0.591520 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 11 6 | (+) 61 | -0.003033 |
| 3 1 3 1 | 1 1 1 2 | 13 6 | (+) 84 | -0.003033 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004455 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.002636 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005704 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004882 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005704 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004882 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004298 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005291 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002879 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007429 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003789 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007429 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003789 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005291 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002879 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.002675 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003050 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.004218 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003132 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.002675 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003050 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.004218 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003132 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011781 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004782 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.003407 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007492 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003428 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.007319 |
| 5 2 6 1 | 2 1 1 2 | 14 3 | (-) 394 | -0.002927 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004292 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003770 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.004438 |
| 6 1 5 2 | 1 4 1 1 | 11 8 | (-) 363 | -0.002648 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.003024 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004438 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.003024 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.009508 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004928 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004928 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.007247 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | 0.002652 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.002652 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004782 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.003407 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007492 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003428 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.007319 |
| 5 3 7 1 | 2 1 1 2 | 15 3 | (-) 598 | -0.002927 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004292 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004438 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.003024 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003770 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.004438 |
| 7 1 5 3 | 1 4 1 1 | 11 9 | (-) 554 | -0.002648 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.003024 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004928 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.009508 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004928 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.002652 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.007247 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | -0.002652 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005082 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005082 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.006360 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.003998 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.007169 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011496 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012271 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.005645 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007505 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.007169 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011496 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012271 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.005645 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007505 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003490 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.007073 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.007073 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.005720 |
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.003144 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.007735 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006016 |
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.003144 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006016 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.007735 |
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006144 |
| 5 6 2 1 | 4 1 1 1 | 8 1 | (-) 1100 | -0.002731 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.005239 |
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.003062 |
| 8 6 3 1 | 1 1 1 1 | 11 1 | (-) 1127 | 0.002731 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | 0.003371 |
| 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002837 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003371 |
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006679 |
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | 0.002877 |
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002877 |
| 8 7 2 1 | 1 1 1 1 | 5 1 | (-) 1272 | 0.002731 |
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006144 |
| 5 7 3 1 | 4 1 1 1 | 9 1 | (-) 1298 | 0.002731 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.005239 |
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.003062 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003371 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | -0.003371 |
| 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002837 |
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006679 |
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002877 |
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | -0.002877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199587
Printed all double excitations greater than 0.002569
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.141019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.141101 31.050928
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.845612891332763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7751 %
Double Excitation Contribution (+/-): 0.2015 % / 1.0234 %
||T1||/||T2|| : 8.9800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.968363 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.035466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022135
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.644959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4407342304 11.9929884772
2 1.2901083589 35.1056342278
3 1.5257831797 41.5186723227
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.545979291850045
@@ 2 2 -197.696605163278008
@@ 2 3 -197.460930342568446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7284 %
Double Excitation Contribution : 3.2716 %
||T1||/||T2|| : 5.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.971838 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052409 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.036431 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.036397 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.098302 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4384 %
Double Excitation Contribution : 6.5616 %
||T1||/||T2|| : 3.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.948853 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.064001 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.092722 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.065644 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.082398 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.056378 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.104430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193327
Printed all double excitations greater than 0.051231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8636 %
Double Excitation Contribution : 98.1364 %
||T1||/||T2|| : 0.1378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.028423 |
| 2 1 | 1 2 | 3 | | -0.084004 |
| 5 6 | 1 1 | 13 | | 0.085950 |
| 5 6 | 2 1 | 14 | | 0.043551 |
| 5 6 | 3 1 | 15 | | -0.028197 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.456365 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.851216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.027303
Printed all double excitations greater than 0.198128
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= 1.525783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440784 11.994353
2 1.290100 35.105415
3 1.528441 41.590988
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= 1.528441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440784 11.994333
2 1.290102 35.105461
3 1.528383 41.589404
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.458331002597276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7374 %
Double Excitation Contribution : 3.2626 %
||T1||/||T2|| : 5.4452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.971898 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052377 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.036381 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.036348 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.098047 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196710
Printed all double excitations greater than 0.036125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4790 %
Double Excitation Contribution : 6.5210 %
||T1||/||T2|| : 3.7862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.949121 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.063885 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.092402 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.065400 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.081759 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.056216 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.104082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193369
Printed all double excitations greater than 0.051073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8928 %
Double Excitation Contribution : 98.1072 %
||T1||/||T2|| : 0.1389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.028376 |
| 2 1 | 1 2 | 3 | | -0.085457 |
| 5 6 | 1 1 | 13 | | 0.086024 |
| 5 6 | 2 1 | 14 | | 0.043824 |
| 5 6 | 3 1 | 15 | | -0.028414 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.457325 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.850484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.027516
Printed all double excitations greater than 0.198098
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= 1.290102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440882 11.997001
2 1.290090 35.105126
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.696623836235460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7542 %
Double Excitation Contribution : 3.2458 %
||T1||/||T2|| : 5.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.972010 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052314 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.036292 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.036255 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.097567 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5537 %
Double Excitation Contribution : 6.4463 %
||T1||/||T2|| : 3.8096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.949608 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.063671 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.091783 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.064959 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.080615 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.055925 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.103451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193446
Printed all double excitations greater than 0.050779
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441211 12.005955
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441211 12.005953
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.545502864831832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8028 %
Double Excitation Contribution : 3.1972 %
||T1||/||T2|| : 5.5025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.972337 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052111 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.036039 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.035986 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.096189 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035762
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.610032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3735574517 10.1650153428
2 1.2620741817 34.3427854608
3 1.4957738600 40.7020771962
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.613156070520262
@@ 2 2 -197.724639340484430
@@ 2 3 -197.490939662207239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0770 %
Double Excitation Contribution (+/-): 0.1729 % / 0.7500 %
||T1||/||T2|| : 10.3608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.981268 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030491 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.041545 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1845 %
Double Excitation Contribution (+/-): 0.3489 % / 1.4666 %
||T1||/||T2|| : 7.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.960878 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.035517 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034869 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.041430 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.030710 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.028867 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.050004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8412 %
Double Excitation Contribution (+/-): 1.4568 % / 92.7021 %
||T1||/||T2|| : 0.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.080388 |
| 2 1 | 1 2 | 3 | | 0.184650 |
| 5 6 | 1 1 | 13 | | 0.084774 |
| 5 6 | 2 1 | 14 | | 0.059397 |
| 5 6 | 3 1 | 15 | | -0.067737 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.470608 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.810782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.048337
Printed all double excitations greater than 0.194071
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= 1.495774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373595 10.166043
2 1.262069 34.342645
3 1.498184 40.767662
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= 1.498184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373596 10.166060
2 1.262073 34.342758
3 1.498137 40.766371
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.488576913675644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0795 %
Double Excitation Contribution (+/-): 0.1727 % / 0.7478 %
||T1||/||T2|| : 10.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.981297 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030449 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.041421 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1951 %
Double Excitation Contribution (+/-): 0.3473 % / 1.4576 %
||T1||/||T2|| : 7.3759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.961015 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.035421 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034746 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.026896 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.041033 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.030623 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.028775 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.049837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9716 %
Double Excitation Contribution (+/-): 1.4550 % / 92.5734 %
||T1||/||T2|| : 0.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.080750 |
| 2 1 | 1 2 | 3 | | 0.187469 |
| 5 6 | 1 1 | 13 | | 0.084848 |
| 5 6 | 2 1 | 14 | | 0.060191 |
| 5 6 | 3 1 | 15 | | -0.068341 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.471607 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.809349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.048874
Printed all double excitations greater than 0.193936
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= 1.262073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373674 10.168183
2 1.262066 34.342557
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.724647737579005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0841 %
Double Excitation Contribution (+/-): 0.1722 % / 0.7437 %
||T1||/||T2|| : 10.4011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.981353 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030363 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.041200 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2148 %
Double Excitation Contribution (+/-): 0.3443 % / 1.4408 %
||T1||/||T2|| : 7.4174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.961272 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.035246 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034497 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.026791 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.040318 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.030458 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.028600 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.049521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026722
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373963 10.176061
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373963 10.176062
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.612750127972134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0981 %
Double Excitation Contribution (+/-): 0.1708 % / 0.7311 %
||T1||/||T2|| : 10.4825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.981519 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030113 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.040496 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018993
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.644959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4407342304 11.9929884772
2 1.2901083589 35.1056342278
3 1.5257831797 41.5186723227
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.545979291850045
@@ 3 2 -197.696605163278008
@@ 3 3 -197.460930342568446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7284 %
Double Excitation Contribution : 3.2716 %
||T1||/||T2|| : 5.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.971838 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052409 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.036397 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.098302 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041727 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.036431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4384 %
Double Excitation Contribution : 6.5616 %
||T1||/||T2|| : 3.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.948853 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.082398 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.065644 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.092722 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.064001 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.056378 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.104430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193327
Printed all double excitations greater than 0.051231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8636 %
Double Excitation Contribution : 98.1364 %
||T1||/||T2|| : 0.1378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.028423 |
| 3 1 | 1 2 | 3 | | -0.084004 |
| 5 7 | 1 1 | 14 | | 0.085950 |
| 5 7 | 2 1 | 15 | | 0.043551 |
| 5 7 | 3 1 | 16 | | -0.028197 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.456365 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.851216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.027303
Printed all double excitations greater than 0.198128
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= 1.525783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440784 11.994353
2 1.290100 35.105415
3 1.528441 41.590988
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= 1.528441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440784 11.994333
2 1.290102 35.105461
3 1.528383 41.589404
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.458331002597276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7374 %
Double Excitation Contribution : 3.2626 %
||T1||/||T2|| : 5.4452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.971898 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052377 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.036348 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.098047 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041652 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.036381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196710
Printed all double excitations greater than 0.036125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4790 %
Double Excitation Contribution : 6.5210 %
||T1||/||T2|| : 3.7862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.949121 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.081759 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.065400 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.092402 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.063885 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.056216 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.104082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193369
Printed all double excitations greater than 0.051073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8928 %
Double Excitation Contribution : 98.1072 %
||T1||/||T2|| : 0.1389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.028376 |
| 3 1 | 1 2 | 3 | | -0.085457 |
| 5 7 | 1 1 | 14 | | 0.086024 |
| 5 7 | 2 1 | 15 | | 0.043824 |
| 5 7 | 3 1 | 16 | | -0.028414 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.457325 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.850484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.027516
Printed all double excitations greater than 0.198098
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= 1.290102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440882 11.997001
2 1.290090 35.105126
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.696623836235460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7542 %
Double Excitation Contribution : 3.2458 %
||T1||/||T2|| : 5.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.972010 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052314 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.036255 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.097567 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041514 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.036292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5537 %
Double Excitation Contribution : 6.4463 %
||T1||/||T2|| : 3.8096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.949608 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.080615 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.064959 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.091783 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.063671 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.055925 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.103451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193446
Printed all double excitations greater than 0.050779
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441211 12.005955
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441211 12.005953
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.545502864831832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8028 %
Double Excitation Contribution : 3.1972 %
||T1||/||T2|| : 5.5025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.972337 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052111 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.035986 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.096189 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041111 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.036039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035762
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.610032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3735574517 10.1650153428
2 1.2620741817 34.3427854608
3 1.4957738600 40.7020771962
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.613156070520262
@@ 3 2 -197.724639340484430
@@ 3 3 -197.490939662207239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0770 %
Double Excitation Contribution (+/-): 0.1729 % / 0.7500 %
||T1||/||T2|| : 10.3608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.981268 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.041545 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020363 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1845 %
Double Excitation Contribution (+/-): 0.3489 % / 1.4666 %
||T1||/||T2|| : 7.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.960878 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.041430 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034869 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.035517 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.030710 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.028867 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.050004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8412 %
Double Excitation Contribution (+/-): 1.4568 % / 92.7021 %
||T1||/||T2|| : 0.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.080388 |
| 3 1 | 1 2 | 3 | | 0.184650 |
| 5 7 | 1 1 | 14 | | 0.084774 |
| 5 7 | 2 1 | 15 | | 0.059397 |
| 5 7 | 3 1 | 16 | | -0.067737 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.470608 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.810782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.048337
Printed all double excitations greater than 0.194071
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= 1.495774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373595 10.166043
2 1.262069 34.342645
3 1.498184 40.767662
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= 1.498184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373596 10.166060
2 1.262073 34.342758
3 1.498137 40.766371
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.488576913675644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0795 %
Double Excitation Contribution (+/-): 0.1727 % / 0.7478 %
||T1||/||T2|| : 10.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.981297 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.041421 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020332 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1951 %
Double Excitation Contribution (+/-): 0.3473 % / 1.4576 %
||T1||/||T2|| : 7.3759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.961015 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.026896 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.041033 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034746 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.035421 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.030623 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.028775 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.049837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9716 %
Double Excitation Contribution (+/-): 1.4550 % / 92.5734 %
||T1||/||T2|| : 0.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.080750 |
| 3 1 | 1 2 | 3 | | 0.187469 |
| 5 7 | 1 1 | 14 | | 0.084848 |
| 5 7 | 2 1 | 15 | | 0.060191 |
| 5 7 | 3 1 | 16 | | -0.068341 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.471607 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.809349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.048874
Printed all double excitations greater than 0.193936
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= 1.262073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373674 10.168183
2 1.262066 34.342557
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.724647737578977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0841 %
Double Excitation Contribution (+/-): 0.1722 % / 0.7437 %
||T1||/||T2|| : 10.4011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.981353 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.041200 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020273 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2148 %
Double Excitation Contribution (+/-): 0.3443 % / 1.4408 %
||T1||/||T2|| : 7.4174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.961272 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.026791 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.040318 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034497 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.035246 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.030458 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.028600 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.049521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026722
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373963 10.176061
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373963 10.176062
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.612750127972134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0981 %
Double Excitation Contribution (+/-): 0.1708 % / 0.7311 %
||T1||/||T2|| : 10.4825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.981519 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.040496 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020086 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018993
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.520783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8777457225 23.8846760929
2 1.5071047590 41.0104066412
3 1.5186055372 41.3233587367
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.108967799752492
@@ 4 2 -197.479608763249672
@@ 4 3 -197.468107985004991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1720 %
Double Excitation Contribution : 99.8280 %
||T1||/||T2|| : 0.0415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.027833 |
| 6 7 | 2 1 | 11 | | -0.008321 |
| 7 6 | 1 1 | 8 | | -0.027833 |
| 7 6 | 2 1 | 9 | | -0.008321 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.954168 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.222519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.008294
Printed all double excitations greater than 0.199828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9098 %
Double Excitation Contribution : 2.0902 %
||T1||/||T2|| : 6.8441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.226728 |
| 3 2 | 1 1 | 3 | | 0.226728 |
| 6 7 | 1 1 | 10 | | -0.661903 |
| 7 6 | 1 1 | 8 | | 0.661903 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.037442 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.037442 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.032938 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.032938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2044 %
Double Excitation Contribution : 4.7956 %
||T1||/||T2|| : 4.4556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.203100 |
| 3 2 | 1 1 | 3 | | 0.203100 |
| 6 7 | 1 1 | 10 | | 0.659348 |
| 7 6 | 1 1 | 8 | | 0.659348 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.140011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195146
Printed all double excitations greater than 0.043798
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= 1.518606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.877813 23.886519
2 1.507104 41.010396
3 1.518607 41.323387
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.468106958893770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1720 %
Double Excitation Contribution : 99.8280 %
||T1||/||T2|| : 0.0415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.027833 |
| 6 7 | 2 1 | 11 | | -0.008321 |
| 7 6 | 1 1 | 8 | | -0.027833 |
| 7 6 | 2 1 | 9 | | -0.008321 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.954168 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.222519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.008294
Printed all double excitations greater than 0.199828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9098 %
Double Excitation Contribution : 2.0902 %
||T1||/||T2|| : 6.8441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.226728 |
| 3 2 | 1 1 | 3 | | 0.226728 |
| 6 7 | 1 1 | 10 | | -0.661903 |
| 7 6 | 1 1 | 8 | | 0.661903 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.037442 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.037442 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.032938 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.032938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2044 %
Double Excitation Contribution : 4.7956 %
||T1||/||T2|| : 4.4556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.203100 |
| 3 2 | 1 1 | 3 | | 0.203100 |
| 6 7 | 1 1 | 10 | | 0.659348 |
| 7 6 | 1 1 | 8 | | 0.659348 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.140011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195146
Printed all double excitations greater than 0.043798
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= 1.507104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.878169 23.896195
2 1.507107 41.010473
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.479606326119097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1723 %
Double Excitation Contribution : 99.8277 %
||T1||/||T2|| : 0.0415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.027859 |
| 6 7 | 2 1 | 11 | | -0.008320 |
| 7 6 | 1 1 | 8 | | -0.027859 |
| 7 6 | 2 1 | 9 | | -0.008320 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.954093 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.222803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.008301
Printed all double excitations greater than 0.199828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9105 %
Double Excitation Contribution : 2.0895 %
||T1||/||T2|| : 6.8453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.226713 |
| 3 2 | 1 1 | 3 | | 0.226713 |
| 6 7 | 1 1 | 10 | | -0.661910 |
| 7 6 | 1 1 | 8 | | 0.661910 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.037429 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.037429 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.032927 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.032927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028910
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.878169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894966 24.353259
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.894966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894575 24.342630
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.894575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894584 24.342879
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.092129165557424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1831 %
Double Excitation Contribution : 99.8169 %
||T1||/||T2|| : 0.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.028787 |
| 7 6 | 1 1 | 8 | | -0.028787 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.951213 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.233628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.008557
Printed all double excitations greater than 0.199817
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.507338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8406249086 22.8745673655
2 1.4563246088 39.6286084639
3 1.5024440447 40.8835821554
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.146088613584368
@@ 4 2 -197.530388913445734
@@ 4 3 -197.484269477486066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6334 %
Double Excitation Contribution (+/-): 0.1129 % / 99.2537 %
||T1||/||T2|| : 0.0798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.053512 |
| 6 7 | 2 1 | 11 | | -0.016729 |
| 7 6 | 1 1 | 8 | | 0.053512 |
| 7 6 | 2 1 | 9 | | 0.016729 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.963254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.015917
Printed all double excitations greater than 0.199366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.6286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4635 %
Double Excitation Contribution (+/-): 0.1265 % / 0.4100 %
||T1||/||T2|| : 13.6164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.299004 |
| 3 2 | 1 1 | 3 | | 0.299004 |
| 6 7 | 1 1 | 10 | | 0.638591 |
| 7 6 | 1 1 | 8 | | 0.638591 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015697 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.015697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7946 %
Double Excitation Contribution (+/-): 0.1736 % / 4.0318 %
||T1||/||T2|| : 4.7727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.258389 |
| 3 2 | 1 1 | 3 | | -0.258389 |
| 6 7 | 1 1 | 10 | | 0.641985 |
| 7 6 | 1 1 | 8 | | -0.641985 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.179507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041014
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= 1.502444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840793 22.879134
2 1.456324 39.628594
3 1.502468 40.884236
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.484245445788673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6338 %
Double Excitation Contribution (+/-): 0.1130 % / 99.2533 %
||T1||/||T2|| : 0.0799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.053531 |
| 6 7 | 2 1 | 11 | | -0.016729 |
| 7 6 | 1 1 | 8 | | 0.053531 |
| 7 6 | 2 1 | 9 | | 0.016729 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.963229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.015922
Printed all double excitations greater than 0.199365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.6286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4635 %
Double Excitation Contribution (+/-): 0.1265 % / 0.4100 %
||T1||/||T2|| : 13.6164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.299004 |
| 3 2 | 1 1 | 3 | | 0.299004 |
| 6 7 | 1 1 | 10 | | 0.638591 |
| 7 6 | 1 1 | 8 | | 0.638591 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015697 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.015697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8282 %
Double Excitation Contribution (+/-): 0.1735 % / 3.9983 %
||T1||/||T2|| : 4.7928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.258361 |
| 3 2 | 1 1 | 3 | | -0.258361 |
| 6 7 | 1 1 | 10 | | 0.642128 |
| 7 6 | 1 1 | 8 | | -0.642128 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.178613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040850
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= 1.456324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.842354 22.921613
2 1.456340 39.629040
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.530373041805348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6380 %
Double Excitation Contribution (+/-): 0.1129 % / 99.2491 %
||T1||/||T2|| : 0.0801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.053726 |
| 6 7 | 2 1 | 11 | | -0.016734 |
| 7 6 | 1 1 | 8 | | 0.053726 |
| 7 6 | 2 1 | 9 | | 0.016734 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.962981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.015975
Printed all double excitations greater than 0.199361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4641 %
Double Excitation Contribution (+/-): 0.1263 % / 0.4096 %
||T1||/||T2|| : 13.6242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.298958 |
| 3 2 | 1 1 | 3 | | 0.298958 |
| 6 7 | 1 1 | 10 | | 0.638614 |
| 7 6 | 1 1 | 8 | | 0.638614 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015682 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.015682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014640
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.842354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.860095 23.404370
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.860095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.859648 23.392205
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.859648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.859659 23.392510
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.127054584321343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6820 %
Double Excitation Contribution (+/-): 0.1131 % / 99.2050 %
||T1||/||T2|| : 0.0829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.055706 |
| 6 7 | 2 1 | 11 | | -0.016782 |
| 7 6 | 1 1 | 8 | | 0.055706 |
| 7 6 | 2 1 | 9 | | 0.016782 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.960286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.016516
Printed all double excitations greater than 0.199317
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.462130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8861197093 24.1125438662
2 1.3555418517 36.8861701398
3 1.4037392199 38.1976872438
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.100593812908500
@@ 5 2 -197.631171670507399
@@ 5 3 -197.582974302307179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2652 %
Double Excitation Contribution : 3.7348 %
||T1||/||T2|| : 5.0769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.952005 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.121432 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056749 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.041163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.196230
Printed all double excitations greater than 0.038651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1173 %
Double Excitation Contribution : 20.8827 %
||T1||/||T2|| : 1.9464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.623450 |
| 3 7 | 1 1 | 24 | | -0.623450 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.294730 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.294730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.177896
Printed all double excitations greater than 0.091395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1393 %
Double Excitation Contribution : 69.8607 %
||T1||/||T2|| : 0.6568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.297147 |
| 3 7 | 1 1 | 24 | | 0.297147 |
| 5 1 | 1 1 | 1 | | -0.324887 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.561069 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.561069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.109799
Printed all double excitations greater than 0.167165
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= 1.403739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886225 24.115412
2 1.356073 36.900612
3 1.405630 38.249128
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= 1.405630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886222 24.115326
2 1.356058 36.900221
3 1.405570 38.247496
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.581143859179662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2697 %
Double Excitation Contribution : 3.7303 %
||T1||/||T2|| : 5.0801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.952003 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.121307 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056704 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.041155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.196234
Printed all double excitations greater than 0.038628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8224 %
Double Excitation Contribution : 19.1776 %
||T1||/||T2|| : 2.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.630210 |
| 3 7 | 1 1 | 24 | | -0.630210 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.280264 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.280264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.179803
Printed all double excitations greater than 0.087584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.0835 %
Double Excitation Contribution : 68.9165 %
||T1||/||T2|| : 0.6716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.303170 |
| 3 7 | 1 1 | 24 | | 0.303170 |
| 5 1 | 1 1 | 1 | | -0.326509 |
| 5 1 | 2 2 | 8 | | -0.112587 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.556879 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.556879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.111505
Printed all double excitations greater than 0.166032
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.356058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886309 24.117691
2 1.356457 36.911083
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.356457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886308 24.117673
2 1.356455 36.911009
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.630258846420702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2734 %
Double Excitation Contribution : 3.7266 %
||T1||/||T2|| : 5.0827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.952003 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.121208 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056670 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.041148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0396 %
Double Excitation Contribution : 17.9604 %
||T1||/||T2|| : 2.1372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.634996 |
| 3 7 | 1 1 | 24 | | -0.634996 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.269475 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.269475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.181151
Printed all double excitations greater than 0.084759
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.886308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.887052 24.137902
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.887052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.887051 24.137875
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.099662902730813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3071 %
Double Excitation Contribution : 3.6929 %
||T1||/||T2|| : 5.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.951997 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.120284 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056353 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.041077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196272
Printed all double excitations greater than 0.038434
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.253792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6786789289 18.4677930889
2 1.0844766321 29.5101103023
3 1.2513719442 34.0515627634
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.308034593348566
@@ 5 2 -197.902236890145019
@@ 5 3 -197.735341578019472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4032 %
Double Excitation Contribution (+/-): 0.1246 % / 0.4721 %
||T1||/||T2|| : 12.9061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.979458 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.015505 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9307 %
Double Excitation Contribution (+/-): 0.1239 % / 95.9454 %
||T1||/||T2|| : 0.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.128536 |
| 3 7 | 1 1 | 24 | | -0.128536 |
| 5 1 | 1 1 | 1 | | -0.057716 |
| 5 1 | 1 2 | 7 | | -0.040796 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.679235 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.679235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.039652
Printed all double excitations greater than 0.196030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1860 %
Double Excitation Contribution (+/-): 0.1968 % / 0.6172 %
||T1||/||T2|| : 11.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.667971 |
| 3 7 | 1 1 | 24 | | 0.667971 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.022604 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.022604 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.032533 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.032533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018045
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= 1.251372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678680 18.467832
2 1.084518 29.511234
3 1.251371 34.051540
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.735342396468212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4032 %
Double Excitation Contribution (+/-): 0.1246 % / 0.4721 %
||T1||/||T2|| : 12.9062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.979458 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.015505 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9325 %
Double Excitation Contribution (+/-): 0.1239 % / 95.9436 %
||T1||/||T2|| : 0.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.128570 |
| 3 7 | 1 1 | 24 | | -0.128570 |
| 5 1 | 1 1 | 1 | | -0.057721 |
| 5 1 | 1 2 | 7 | | -0.040794 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.679228 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.679228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.039661
Printed all double excitations greater than 0.196028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1859 %
Double Excitation Contribution (+/-): 0.1968 % / 0.6173 %
||T1||/||T2|| : 11.0377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.667971 |
| 3 7 | 1 1 | 24 | | 0.667971 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.022604 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.022604 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.032542 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.032542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018046
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.084518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678816 18.471535
2 1.087310 29.587220
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.087310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678815 18.471493
2 1.087267 29.586032
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.899446801840384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4043 %
Double Excitation Contribution (+/-): 0.1245 % / 0.4713 %
||T1||/||T2|| : 12.9175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.979472 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.015489 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0559 %
Double Excitation Contribution (+/-): 0.1239 % / 95.8202 %
||T1||/||T2|| : 0.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.130833 |
| 3 7 | 1 1 | 24 | | -0.130833 |
| 5 1 | 1 1 | 1 | | -0.058347 |
| 5 1 | 1 2 | 7 | | -0.040654 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.678788 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.678788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.040278
Printed all double excitations greater than 0.195902
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.678815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679111 18.479559
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.679111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679111 18.479555
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.307602353841816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4067 %
Double Excitation Contribution (+/-): 0.1241 % / 0.4692 %
||T1||/||T2|| : 12.9436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.979513 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.015446 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015406
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.457458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7338415380 19.9688440401
2 1.2949239763 35.2366738416
3 1.4518860119 39.5078280998
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.252871984213357
@@ 6 2 -197.691789545933005
@@ 6 3 -197.534827510291933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9686 %
Double Excitation Contribution : 8.0314 %
||T1||/||T2|| : 3.3840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.947534 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.083074 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.209305 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.061913 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.071064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.191801
Printed all double excitations greater than 0.056679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5495 %
Double Excitation Contribution : 95.4505 %
||T1||/||T2|| : 0.2183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.043127 |
| 1 6 | 2 1 | 15 | | 0.053684 |
| 5 2 | 1 1 | 5 | | 0.190262 |
| 5 2 | 2 1 | 6 | | -0.051881 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.936514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.042659
Printed all double excitations greater than 0.195398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0245 %
Double Excitation Contribution : 6.9755 %
||T1||/||T2|| : 3.6518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.887207 |
| 1 6 | 2 1 | 15 | | -0.248281 |
| 5 2 | 2 1 | 6 | | 0.283773 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.062542 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.105969 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.119426 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.062092 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.059799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192898
Printed all double excitations greater than 0.052822
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= 1.451886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733845 19.968929
2 1.295060 35.240367
3 1.451890 39.507929
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.534823806962663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9708 %
Double Excitation Contribution : 8.0292 %
||T1||/||T2|| : 3.3845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.947546 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.083073 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.209253 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.061909 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.071070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.191803
Printed all double excitations greater than 0.056672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5498 %
Double Excitation Contribution : 95.4502 %
||T1||/||T2|| : 0.2183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.043182 |
| 1 6 | 2 1 | 15 | | 0.053700 |
| 5 2 | 1 1 | 5 | | 0.190248 |
| 5 2 | 2 1 | 6 | | -0.051897 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.936513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.042660
Printed all double excitations greater than 0.195397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0238 %
Double Excitation Contribution : 6.9762 %
||T1||/||T2|| : 3.6516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.887205 |
| 1 6 | 2 1 | 15 | | -0.248278 |
| 5 2 | 2 1 | 6 | | 0.283770 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.062594 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.105961 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.119431 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.062097 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.059799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192898
Printed all double excitations greater than 0.052825
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= 1.295060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733960 19.972063
2 1.298714 35.339815
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= 1.298714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733958 19.972009
2 1.298631 35.337551
Converged root to diff. 0.000083 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.688082385994221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0415 %
Double Excitation Contribution : 7.9585 %
||T1||/||T2|| : 3.4008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.947932 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082956 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.207866 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.061683 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.070901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.191877
Printed all double excitations greater than 0.056421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.3376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5589 %
Double Excitation Contribution : 95.4411 %
||T1||/||T2|| : 0.2186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.044585 |
| 1 6 | 2 1 | 15 | | 0.054226 |
| 5 2 | 1 1 | 5 | | 0.189628 |
| 5 2 | 2 1 | 6 | | -0.053080 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.936133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.042703
Printed all double excitations greater than 0.195388
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.733958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734340 19.982411
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.734340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734340 19.982405
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 -198.252373620677702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2586 %
Double Excitation Contribution : 7.7414 %
||T1||/||T2|| : 3.4522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.949118 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082577 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.203540 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.061011 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.070414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192103
Printed all double excitations greater than 0.055647
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.417259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6869057022 18.6916549797
2 1.2236795046 33.2980131482
3 1.4142489067 38.4836703681
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.299807819985205
@@ 6 2 -197.763034017674499
@@ 6 3 -197.572464615548654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4547 %
Double Excitation Contribution (+/-): 0.1682 % / 1.3771 %
||T1||/||T2|| : 7.9819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.978090 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.081259 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029549 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034398 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3687 %
Double Excitation Contribution (+/-): 1.4651 % / 89.1662 %
||T1||/||T2|| : 0.3215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.061735 |
| 1 6 | 2 1 | 15 | | 0.131997 |
| 5 2 | 1 1 | 5 | | 0.250142 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.911364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.061217
Printed all double excitations greater than 0.190401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7085 %
Double Excitation Contribution (+/-): 0.2181 % / 1.0734 %
||T1||/||T2|| : 8.7423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.905065 |
| 5 2 | 2 1 | 6 | | 0.389231 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.048097 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033781 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025447 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.027700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022729
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= 1.414249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686904 18.691621
2 1.223756 33.300097
3 1.414248 38.483641
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.572465687215413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4548 %
Double Excitation Contribution (+/-): 0.1683 % / 1.3769 %
||T1||/||T2|| : 7.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.978091 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.081247 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029548 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034399 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3693 %
Double Excitation Contribution (+/-): 1.4651 % / 89.1656 %
||T1||/||T2|| : 0.3215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.061781 |
| 1 6 | 2 1 | 15 | | 0.131994 |
| 5 2 | 1 1 | 5 | | 0.250142 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.911360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.061219
Printed all double excitations greater than 0.190400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7085 %
Double Excitation Contribution (+/-): 0.2181 % / 1.0734 %
||T1||/||T2|| : 8.7423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.905065 |
| 5 2 | 2 1 | 6 | | 0.389232 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.048095 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033781 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025447 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.027700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022729
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= 1.223756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686980 18.693688
2 1.228484 33.428742
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= 1.228484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686981 18.693712
2 1.228372 33.425711
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= 1.228372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686981 18.693711
2 1.228375 33.425782
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.758338616489198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4706 %
Double Excitation Contribution (+/-): 0.1679 % / 1.3615 %
||T1||/||T2|| : 8.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.978200 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.080467 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029418 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034304 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4228 %
Double Excitation Contribution (+/-): 1.4702 % / 89.1070 %
||T1||/||T2|| : 0.3225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.064810 |
| 1 6 | 2 1 | 15 | | 0.133726 |
| 5 2 | 1 1 | 5 | | 0.248964 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.910625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.061393
Printed all double excitations greater than 0.190344
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687186 18.699274
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.687186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687186 18.699277
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 -198.299527699510833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5080 %
Double Excitation Contribution (+/-): 0.1673 % / 1.3247 %
||T1||/||T2|| : 8.1254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.978464 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.078592 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029117 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034045 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024430
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.457458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7338415380 19.9688440401
2 1.2949239763 35.2366738416
3 1.4518860119 39.5078280998
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.252871984213357
@@ 7 2 -197.691789545933005
@@ 7 3 -197.534827510291933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9686 %
Double Excitation Contribution : 8.0314 %
||T1||/||T2|| : 3.3840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.947534 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.083074 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.209305 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.061913 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.071064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.191801
Printed all double excitations greater than 0.056679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5495 %
Double Excitation Contribution : 95.4505 %
||T1||/||T2|| : 0.2183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.043127 |
| 1 7 | 2 1 | 16 | | 0.053684 |
| 5 3 | 1 1 | 6 | | 0.190262 |
| 5 3 | 2 1 | 7 | | -0.051881 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.936514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.042659
Printed all double excitations greater than 0.195398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0245 %
Double Excitation Contribution : 6.9755 %
||T1||/||T2|| : 3.6518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.887207 |
| 1 7 | 2 1 | 16 | | -0.248281 |
| 5 3 | 2 1 | 7 | | 0.283773 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.062542 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.105969 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.119426 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.062092 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.059799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192898
Printed all double excitations greater than 0.052822
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= 1.451886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733845 19.968929
2 1.295060 35.240367
3 1.451890 39.507929
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.534823806962663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9708 %
Double Excitation Contribution : 8.0292 %
||T1||/||T2|| : 3.3845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.947546 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.083073 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.209253 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.061909 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.071070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.191803
Printed all double excitations greater than 0.056672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5498 %
Double Excitation Contribution : 95.4502 %
||T1||/||T2|| : 0.2183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.043182 |
| 1 7 | 2 1 | 16 | | 0.053700 |
| 5 3 | 1 1 | 6 | | 0.190248 |
| 5 3 | 2 1 | 7 | | -0.051897 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.936513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.042660
Printed all double excitations greater than 0.195397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0238 %
Double Excitation Contribution : 6.9762 %
||T1||/||T2|| : 3.6516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.887205 |
| 1 7 | 2 1 | 16 | | -0.248278 |
| 5 3 | 2 1 | 7 | | 0.283770 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.062594 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.105961 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.119431 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.062097 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.059799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192898
Printed all double excitations greater than 0.052825
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= 1.295060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733960 19.972063
2 1.298714 35.339815
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= 1.298714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733958 19.972009
2 1.298631 35.337551
Converged root to diff. 0.000083 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.688082385994221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0415 %
Double Excitation Contribution : 7.9585 %
||T1||/||T2|| : 3.4008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.947932 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082956 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.207866 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.061683 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.070901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.191877
Printed all double excitations greater than 0.056421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.3376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5589 %
Double Excitation Contribution : 95.4411 %
||T1||/||T2|| : 0.2186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.044585 |
| 1 7 | 2 1 | 16 | | 0.054226 |
| 5 3 | 1 1 | 6 | | 0.189628 |
| 5 3 | 2 1 | 7 | | -0.053080 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.936133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.042703
Printed all double excitations greater than 0.195388
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.733958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734340 19.982411
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.734340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734340 19.982405
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 -198.252373620677702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2586 %
Double Excitation Contribution : 7.7414 %
||T1||/||T2|| : 3.4522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.949118 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082577 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.203540 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.061011 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.070414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192103
Printed all double excitations greater than 0.055647
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.417259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6869057022 18.6916549797
2 1.2236795046 33.2980131482
3 1.4142489067 38.4836703681
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.299807819985205
@@ 7 2 -197.763034017674471
@@ 7 3 -197.572464615548654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4547 %
Double Excitation Contribution (+/-): 0.1682 % / 1.3771 %
||T1||/||T2|| : 7.9819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.978090 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.081259 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029549 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034398 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3687 %
Double Excitation Contribution (+/-): 1.4651 % / 89.1662 %
||T1||/||T2|| : 0.3215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.061735 |
| 1 7 | 2 1 | 16 | | 0.131997 |
| 5 3 | 1 1 | 6 | | 0.250142 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.911364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.061217
Printed all double excitations greater than 0.190401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7085 %
Double Excitation Contribution (+/-): 0.2181 % / 1.0734 %
||T1||/||T2|| : 8.7423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.905065 |
| 5 3 | 2 1 | 7 | | 0.389231 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.048097 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033781 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025447 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.027700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022729
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= 1.414249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686904 18.691621
2 1.223756 33.300097
3 1.414248 38.483641
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.572465687215413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4548 %
Double Excitation Contribution (+/-): 0.1683 % / 1.3769 %
||T1||/||T2|| : 7.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.978091 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.081247 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029548 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034399 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3693 %
Double Excitation Contribution (+/-): 1.4651 % / 89.1656 %
||T1||/||T2|| : 0.3215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.061781 |
| 1 7 | 2 1 | 16 | | 0.131994 |
| 5 3 | 1 1 | 6 | | 0.250142 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.911360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.061219
Printed all double excitations greater than 0.190400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7085 %
Double Excitation Contribution (+/-): 0.2181 % / 1.0734 %
||T1||/||T2|| : 8.7423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.905065 |
| 5 3 | 2 1 | 7 | | 0.389232 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.048095 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033781 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025447 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.027700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022729
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= 1.223756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686980 18.693688
2 1.228484 33.428742
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= 1.228484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686981 18.693712
2 1.228372 33.425711
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= 1.228372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686981 18.693711
2 1.228375 33.425782
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.758338616489198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4706 %
Double Excitation Contribution (+/-): 0.1679 % / 1.3615 %
||T1||/||T2|| : 8.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.978200 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.080467 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029418 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034304 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4228 %
Double Excitation Contribution (+/-): 1.4702 % / 89.1070 %
||T1||/||T2|| : 0.3225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.064810 |
| 1 7 | 2 1 | 16 | | 0.133726 |
| 5 3 | 1 1 | 6 | | 0.248964 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.910625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.061393
Printed all double excitations greater than 0.190344
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687186 18.699274
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.687186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687186 18.699277
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 -198.299527699510833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5080 %
Double Excitation Contribution (+/-): 0.1673 % / 1.3247 %
||T1||/||T2|| : 8.1254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.978464 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.078592 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029117 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034045 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024430
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.363721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0721401465 29.1744174526
2 1.3563975070 36.9094537033
3 1.3588209518 36.9753989920
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.914573375751559
@@ 8 2 -197.630316015266516
@@ 8 3 -197.627892570423512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4267 %
Double Excitation Contribution : 99.5733 %
||T1||/||T2|| : 0.0655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.043204 |
| 3 6 | 1 1 | 8 | | -0.043204 |
| 6 3 | 1 1 | 5 | | -0.013660 |
| 7 2 | 1 1 | 3 | | 0.013660 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.692163 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.692163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.013065
Printed all double excitations greater than 0.199573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8543 %
Double Excitation Contribution : 18.1457 %
||T1||/||T2|| : 2.1239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.634275 |
| 3 6 | 1 1 | 8 | | 0.634275 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.271144 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.271144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.180947
Printed all double excitations greater than 0.085196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1270 %
Double Excitation Contribution : 2.8730 %
||T1||/||T2|| : 5.8144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.690460 |
| 3 6 | 1 1 | 8 | | 0.690460 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.037593 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.048108 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.048108 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.037593 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.041591 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.041591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197106
Printed all double excitations greater than 0.033900
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= 1.358821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.072230 29.176869
2 1.356436 36.910499
3 1.358819 36.975344
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.627894575345834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4270 %
Double Excitation Contribution : 99.5730 %
||T1||/||T2|| : 0.0655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.043221 |
| 3 6 | 1 1 | 8 | | -0.043221 |
| 6 3 | 1 1 | 5 | | -0.013658 |
| 7 2 | 1 1 | 3 | | 0.013658 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.692162 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.692162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.013069
Printed all double excitations greater than 0.199573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9726 %
Double Excitation Contribution : 18.0274 %
||T1||/||T2|| : 2.1324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.634735 |
| 3 6 | 1 1 | 8 | | 0.634735 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.270079 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.270079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.181077
Printed all double excitations greater than 0.084917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1268 %
Double Excitation Contribution : 2.8732 %
||T1||/||T2|| : 5.8142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.690459 |
| 3 6 | 1 1 | 8 | | 0.690459 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.037593 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.048108 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.048108 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.037593 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.041605 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.041605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197106
Printed all double excitations greater than 0.033901
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.356436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.072274 29.178061
2 1.356452 36.910943
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.630261302764893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4270 %
Double Excitation Contribution : 99.5730 %
||T1||/||T2|| : 0.0655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.043221 |
| 3 6 | 1 1 | 8 | | -0.043221 |
| 6 3 | 1 1 | 5 | | -0.013658 |
| 7 2 | 1 1 | 3 | | 0.013658 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.692162 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.692162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.013069
Printed all double excitations greater than 0.199573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9726 %
Double Excitation Contribution : 18.0274 %
||T1||/||T2|| : 2.1324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.634735 |
| 3 6 | 1 1 | 8 | | 0.634735 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.270079 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.270079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.181077
Printed all double excitations greater than 0.084917
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.072274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.077232 29.312972
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.077232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.077150 29.310733
Converged root to diff. 0.000082 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.909563860281736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4436 %
Double Excitation Contribution : 99.5564 %
||T1||/||T2|| : 0.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.044147 |
| 3 6 | 1 1 | 8 | | -0.044147 |
| 6 3 | 1 1 | 5 | | -0.013724 |
| 7 2 | 1 1 | 3 | | 0.013724 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.692107 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.692107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.013321
Printed all double excitations greater than 0.199556
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.354241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0782839279 29.3415982487
2 1.2996718651 35.3658704674
3 1.3167294383 35.8300306466
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.908429594356562
@@ 8 2 -197.687041657150360
@@ 8 3 -197.669984083907934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0365 %
Double Excitation Contribution (+/-): 0.1260 % / 97.8375 %
||T1||/||T2|| : 0.1442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.096303 |
| 3 6 | 1 1 | 8 | | -0.096303 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.686105 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.686105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.028541
Printed all double excitations greater than 0.197953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0992 %
Double Excitation Contribution (+/-): 0.2026 % / 65.6981 %
||T1||/||T2|| : 0.7193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.403297 |
| 3 6 | 1 1 | 8 | | -0.403297 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.558445 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.558445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.116789
Printed all double excitations greater than 0.162359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0820 %
Double Excitation Contribution (+/-): 0.2392 % / 0.6788 %
||T1||/||T2|| : 10.3893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.691555 |
| 3 6 | 1 1 | 8 | | 0.691555 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.023096 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.023096 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.020638 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.023166 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.020638 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.023166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019162
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= 1.316729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.078959 29.359971
2 1.301355 35.411681
3 1.316737 35.830226
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.669976903760045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0482 %
Double Excitation Contribution (+/-): 0.1260 % / 97.8258 %
||T1||/||T2|| : 0.1446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.096609 |
| 3 6 | 1 1 | 8 | | -0.096609 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.686063 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.686063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.028623
Printed all double excitations greater than 0.197941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.5769 %
Double Excitation Contribution (+/-): 0.2051 % / 64.2179 %
||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 | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.412165 |
| 3 6 | 1 1 | 8 | | -0.412165 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.551961 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.551961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.119293
Printed all double excitations greater than 0.160528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0823 %
Double Excitation Contribution (+/-): 0.2388 % / 0.6788 %
||T1||/||T2|| : 10.3908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.691563 |
| 3 6 | 1 1 | 8 | | 0.691563 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.023078 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.023078 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.020622 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.023229 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.020622 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.023229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019159
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.301355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.079231 29.367356
2 1.302032 35.430089
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.302032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.079219 29.367036
2 1.302011 35.429534
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.684702061979607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0504 %
Double Excitation Contribution (+/-): 0.1259 % / 97.8237 %
||T1||/||T2|| : 0.1447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.096660 |
| 3 6 | 1 1 | 8 | | -0.096660 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.686056 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.686056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.028638
Printed all double excitations greater than 0.197939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1933 %
Double Excitation Contribution (+/-): 0.2063 % / 63.6004 %
||T1||/||T2|| : 0.7531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.415811 |
| 3 6 | 1 1 | 8 | | -0.415811 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.549235 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.549235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.120322
Printed all double excitations greater than 0.159758
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.079219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.083028 29.470703
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.083028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.082967 29.469037
Converged root to diff. 0.000061 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.903746313018246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1223 %
Double Excitation Contribution (+/-): 0.1259 % / 97.7518 %
||T1||/||T2|| : 0.1473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.098509 |
| 3 6 | 1 1 | 8 | | -0.098509 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.685807 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.029136
Printed all double excitations greater than 0.197866
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6079666013
Total MP2 energy: -198.9733918592
Total CC2 energy: -198.9751428663
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2469663 | 33.93168 | 273677.457 | 95.83 |
| ^1Ag | 2 | 1.5212174 | 41.39443 | 333868.618 | 98.08 |
| ^1Ag | 3 | 1.6117692 | 43.85847 | 353742.458 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1508217 | 31.31545 | 252576.175 | 99.15 |
| ^3Ag | 2 | 1.3921910 | 37.88345 | 305550.614 | 99.68 |
| ^3Ag | 3 | 1.4612215 | 39.76186 | 320701.051 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4428798 | 12.05137 | 97200.884 | 97.75 |
| ^1B3u | 2 | 1.2958246 | 35.26118 | 284400.616 | 96.48 |
| ^1B3u | 3 | 1.7126630 | 46.60393 | 375886.083 | 97.94 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3764879 | 10.24476 | 82629.533 | 99.29 |
| ^3B3u | 2 | 1.2681738 | 34.50876 | 278331.976 | 98.86 |
| ^3B3u | 3 | 1.6858575 | 45.87452 | 370002.957 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4428798 | 12.05137 | 97200.884 | 97.75 |
| ^1B2u | 2 | 1.2958246 | 35.26118 | 284400.616 | 96.48 |
| ^1B2u | 3 | 1.7126630 | 46.60393 | 375886.083 | 97.94 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3764879 | 10.24476 | 82629.533 | 99.29 |
| ^3B2u | 2 | 1.2681738 | 34.50876 | 278331.976 | 98.86 |
| ^3B2u | 3 | 1.6858575 | 45.87452 | 370002.957 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.5097370 | 41.08203 | 331348.976 | 98.26 |
| ^1B1g | 2 | 1.5212182 | 41.39445 | 333868.811 | 97.82 |
| ^1B1g | 3 | 1.6848490 | 45.84707 | 369781.608 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4612217 | 39.76187 | 320701.093 | 99.54 |
| ^3B1g | 2 | 1.5102699 | 41.09654 | 331465.934 | 99.28 |
| ^3B1g | 3 | 1.6662164 | 45.34006 | 365692.233 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8941943 | 24.33227 | 196252.966 | 97.55 |
| ^1B1u | 2 | 1.3646037 | 37.13276 | 299495.895 | 97.74 |
| ^1B1u | 3 | 1.4683684 | 39.95634 | 322269.613 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6858674 | 18.66340 | 150530.492 | 99.53 |
| ^3B1u | 2 | 1.2523629 | 34.07853 | 274861.882 | 99.45 |
| ^3B1u | 3 | 1.3166641 | 35.82825 | 288974.367 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7490124 | 20.38167 | 164389.227 | 96.71 |
| ^1B2g | 2 | 1.4663821 | 39.90229 | 321833.666 | 97.64 |
| ^1B2g | 3 | 1.5289687 | 41.60536 | 335569.842 | 97.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6939195 | 18.88251 | 152297.719 | 99.11 |
| ^3B2g | 2 | 1.4259501 | 38.80208 | 312959.867 | 99.34 |
| ^3B2g | 3 | 1.5008973 | 40.84149 | 329408.872 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7490124 | 20.38167 | 164389.227 | 96.71 |
| ^1B3g | 2 | 1.4663821 | 39.90229 | 321833.666 | 97.64 |
| ^1B3g | 3 | 1.5289687 | 41.60536 | 335569.842 | 97.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6939195 | 18.88251 | 152297.719 | 99.11 |
| ^3B3g | 2 | 1.4259501 | 38.80208 | 312959.867 | 99.34 |
| ^3B3g | 3 | 1.5008973 | 40.84149 | 329408.872 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3575405 | 36.94055 | 297945.688 | 97.87 |
| ^1Au | 2 | 1.3646039 | 37.13276 | 299495.931 | 97.74 |
| ^1Au | 3 | 1.8371471 | 49.99131 | 403207.172 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3166645 | 35.82826 | 288974.448 | 99.27 |
| ^3Au | 2 | 1.3581279 | 36.95654 | 298074.615 | 99.13 |
| ^3Au | 3 | 1.8144260 | 49.37304 | 398220.470 | 98.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.7281766076
2 ^1Ag -197.4539254996
3 ^1Ag -197.3633736207
1 ^3Ag -197.8243211273
2 ^3Ag -197.5829518197
3 ^3Ag -197.5139213495
1 ^1B3u -198.5322630500
2 ^1B3u -197.6793183037
3 ^1B3u -197.2624798412
1 ^3B3u -198.5986550084
2 ^3B3u -197.7069690618
3 ^3B3u -197.2892853352
1 ^1B2u -198.5322630500
2 ^1B2u -197.6793183037
3 ^1B2u -197.2624798412
1 ^3B2u -198.5986550084
2 ^3B2u -197.7069690618
3 ^3B2u -197.2892853352
1 ^1B1g -197.4654058342
2 ^1B1g -197.4539246172
3 ^1B1g -197.2902938730
1 ^3B1g -197.5139211591
2 ^3B1g -197.4648729314
3 ^3B1g -197.3089264395
1 ^1B1u -198.0809485519
2 ^1B1u -197.6105391496
3 ^1B1u -197.5067744553
1 ^3B1u -198.2892754732
2 ^3B1u -197.7227799713
3 ^3B1u -197.6584787580
1 ^1B2g -198.2261304273
2 ^1B2g -197.5087607758
3 ^1B2g -197.4461741521
1 ^3B2g -198.2812233925
2 ^3B2g -197.5491927793
3 ^3B2g -197.4742455947
1 ^1B3g -198.2261304273
2 ^1B3g -197.5087607758
3 ^1B3g -197.4461741521
1 ^3B3g -198.2812233925
2 ^3B3g -197.5491927793
3 ^3B3g -197.4742455947
1 ^1Au -197.6176024133
2 ^1Au -197.6105389869
3 ^1Au -197.1379957974
1 ^3Au -197.6584783896
2 ^3Au -197.6170149797
3 ^3Au -197.1607168824
Total SCF energy: -198.6079666013
Total RSTAR energy: -198.9751428663
Total CCSD energy: -198.9817764259
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0193945 | 27.73914 | 223731.234 | 0.56 |
| ^1Ag | 2 | 1.0273496 | 27.95561 | 225477.181 | 9.82 |
| ^1Ag | 3 | 1.2330154 | 33.55206 | 270615.600 | 90.17 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1410639 | 31.04993 | 250434.576 | 98.89 |
| ^3Ag | 2 | 1.3867552 | 37.73553 | 304357.588 | 99.62 |
| ^3Ag | 3 | 1.4577132 | 39.66639 | 319931.072 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4413906 | 12.01085 | 96874.039 | 97.09 |
| ^1B3u | 2 | 1.2900317 | 35.10355 | 283129.238 | 94.75 |
| ^1B3u | 3 | 1.6449592 | 44.76162 | 361026.811 | 7.38 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3737487 | 10.17022 | 82028.356 | 99.17 |
| ^3B3u | 2 | 1.2619308 | 34.33888 | 276961.788 | 98.54 |
| ^3B3u | 3 | 1.6100315 | 43.81119 | 353361.077 | 24.78 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4413906 | 12.01085 | 96874.039 | 97.09 |
| ^1B2u | 2 | 1.2900317 | 35.10355 | 283129.238 | 94.75 |
| ^1B2u | 3 | 1.6449592 | 44.76162 | 361026.811 | 7.38 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3737487 | 10.17022 | 82028.356 | 99.17 |
| ^3B2u | 2 | 1.2619308 | 34.33888 | 276961.788 | 98.54 |
| ^3B2u | 3 | 1.6100315 | 43.81119 | 353361.077 | 24.78 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0193966 | 27.73919 | 223731.698 | 0.29 |
| ^1B1g | 2 | 1.5079953 | 41.03464 | 330966.712 | 98.08 |
| ^1B1g | 3 | 1.5207829 | 41.38261 | 333773.271 | 97.11 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9906835 | 26.95787 | 217429.902 | 1.13 |
| ^3B1g | 2 | 1.4577141 | 39.66642 | 319931.265 | 99.51 |
| ^3B1g | 3 | 1.5073380 | 41.01675 | 330822.443 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8914521 | 24.25765 | 195651.124 | 96.67 |
| ^1B1u | 2 | 1.3637213 | 37.10875 | 299302.233 | 96.91 |
| ^1B1u | 3 | 1.4621297 | 39.78657 | 320900.369 | 89.22 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6800251 | 18.50442 | 149248.262 | 99.44 |
| ^3B1u | 2 | 1.1864032 | 32.28367 | 260385.406 | 19.63 |
| ^3B1u | 3 | 1.2537916 | 34.11740 | 275175.439 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7369052 | 20.05221 | 161731.991 | 93.90 |
| ^1B2g | 2 | 1.4158990 | 38.52857 | 310753.899 | 9.93 |
| ^1B2g | 3 | 1.4574577 | 39.65944 | 319874.994 | 88.96 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6880883 | 18.72383 | 151017.922 | 98.78 |
| ^3B2g | 2 | 1.3513250 | 36.77142 | 296581.547 | 16.43 |
| ^3B2g | 3 | 1.4172587 | 38.56557 | 311052.332 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7369052 | 20.05221 | 161731.991 | 93.90 |
| ^1B3g | 2 | 1.4158990 | 38.52857 | 310753.899 | 9.93 |
| ^1B3g | 3 | 1.4574577 | 39.65944 | 319874.994 | 88.96 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6880883 | 18.72383 | 151017.922 | 98.78 |
| ^3B3g | 2 | 1.3513250 | 36.77142 | 296581.547 | 16.43 |
| ^3B3g | 3 | 1.4172587 | 38.56557 | 311052.332 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1791389 | 32.08600 | 258791.068 | 1.03 |
| ^1Au | 2 | 1.3596983 | 36.99927 | 298419.287 | 96.96 |
| ^1Au | 3 | 1.3637213 | 37.10875 | 299302.233 | 96.91 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1842036 | 32.22382 | 259902.647 | 5.93 |
| ^3Au | 2 | 1.3181020 | 35.86738 | 289289.943 | 98.97 |
| ^3Au | 3 | 1.3542406 | 36.85076 | 297221.456 | 98.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.9623819084
2 ^1Ag -197.9544267876
3 ^1Ag -197.7487610146
1 ^3Ag -197.8407125275
2 ^3Ag -197.5950212032
3 ^3Ag -197.5240631920
1 ^1B3u -198.5403858233
2 ^1B3u -197.6917446873
3 ^1B3u -197.3368172258
1 ^3B3u -198.6080277327
2 ^3B3u -197.7198456567
3 ^3B3u -197.3717448808
1 ^1B2u -198.5403858233
2 ^1B2u -197.6917446873
3 ^1B2u -197.3368172258
1 ^3B2u -198.6080277327
2 ^3B2u -197.7198456567
3 ^3B2u -197.3717448808
1 ^1B1g -197.9623797933
2 ^1B1g -197.4737811162
3 ^1B1g -197.4609934892
1 ^3B1g -197.9910928892
2 ^3B1g -197.5240623118
3 ^3B1g -197.4744384530
1 ^1B1u -198.0903243046
2 ^1B1u -197.6180550961
3 ^1B1u -197.5196467493
1 ^3B1u -198.3017513031
2 ^3B1u -197.7953732104
3 ^3B1u -197.7279848611
1 ^1B2g -198.2448712491
2 ^1B2g -197.5658774663
3 ^1B2g -197.5243187028
1 ^3B2g -198.2936881374
2 ^3B2g -197.6304514558
3 ^3B2g -197.5645177092
1 ^1B3g -198.2448712491
2 ^1B3g -197.5658774663
3 ^1B3g -197.5243187028
1 ^3B3g -198.2936881374
2 ^3B3g -197.6304514558
3 ^3B3g -197.5645177092
1 ^1Au -197.8026375509
2 ^1Au -197.6220780943
3 ^1Au -197.6180550958
1 ^3Au -197.7975728219
2 ^3Au -197.6636744486
3 ^3Au -197.6275358144
Total SCF energy: -198.6079666013
Total RSTAR energy: -198.9817764259
Total CC3 energy: -198.9867135222
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8945848 | 24.34289 | 196338.673 | 0.35 |
| ^1Ag | 2 | 0.9130937 | 24.84654 | 200400.903 | 4.48 |
| ^1Ag | 3 | 1.2204867 | 33.21113 | 267865.864 | 88.51 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1411006 | 31.05093 | 250442.638 | 98.78 |
| ^3Ag | 2 | 1.3856071 | 37.70429 | 304105.603 | 99.59 |
| ^3Ag | 3 | 1.4563378 | 39.62897 | 319629.205 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4412107 | 12.00595 | 96834.545 | 96.80 |
| ^1B3u | 2 | 1.2900897 | 35.10513 | 283141.956 | 93.55 |
| ^1B3u | 3 | 1.5283825 | 41.58940 | 335441.187 | 1.89 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3739634 | 10.17606 | 82075.477 | 99.10 |
| ^3B3u | 2 | 1.2620658 | 34.34256 | 276991.420 | 98.21 |
| ^3B3u | 3 | 1.4981366 | 40.76637 | 328802.977 | 5.97 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4412107 | 12.00595 | 96834.545 | 96.80 |
| ^1B2u | 2 | 1.2900897 | 35.10513 | 283141.956 | 93.55 |
| ^1B2u | 3 | 1.5283825 | 41.58940 | 335441.187 | 1.89 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3739634 | 10.17606 | 82075.477 | 99.10 |
| ^3B2u | 2 | 1.2620658 | 34.34256 | 276991.420 | 98.21 |
| ^3B2u | 3 | 1.4981366 | 40.76637 | 328802.977 | 5.97 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8945844 | 24.34288 | 196338.570 | 0.18 |
| ^1B1g | 2 | 1.5071072 | 41.01047 | 330771.793 | 97.91 |
| ^1B1g | 3 | 1.5186066 | 41.32339 | 333295.613 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8596589 | 23.39251 | 188673.327 | 0.68 |
| ^3B1g | 2 | 1.4563405 | 39.62904 | 319629.787 | 99.46 |
| ^3B1g | 3 | 1.5024681 | 40.88424 | 329753.624 | 95.83 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8870506 | 24.13788 | 194685.106 | 96.31 |
| ^1B1u | 2 | 1.3564547 | 36.91101 | 297707.387 | 82.04 |
| ^1B1u | 3 | 1.4055697 | 38.24750 | 308486.881 | 31.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6791112 | 18.47955 | 149047.672 | 99.41 |
| ^3B1u | 2 | 1.0872667 | 29.58603 | 238627.460 | 4.06 |
| ^3B1u | 3 | 1.2513711 | 34.05154 | 274644.214 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7343399 | 19.98241 | 161168.978 | 92.26 |
| ^1B2g | 2 | 1.2986311 | 35.33755 | 285016.587 | 4.56 |
| ^1B2g | 3 | 1.4518897 | 39.50793 | 318652.957 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6871858 | 18.69928 | 150819.854 | 98.51 |
| ^3B2g | 2 | 1.2283749 | 33.42578 | 269597.127 | 9.42 |
| ^3B2g | 3 | 1.4142478 | 38.48364 | 310391.519 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7343399 | 19.98241 | 161168.978 | 92.26 |
| ^1B3g | 2 | 1.2986311 | 35.33755 | 285016.587 | 4.56 |
| ^1B3g | 3 | 1.4518897 | 39.50793 | 318652.957 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6871858 | 18.69928 | 150819.854 | 98.51 |
| ^3B3g | 2 | 1.2283749 | 33.42578 | 269597.127 | 9.42 |
| ^3B3g | 3 | 1.4142478 | 38.48364 | 310391.519 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0771497 | 29.31073 | 236407.023 | 0.44 |
| ^1Au | 2 | 1.3564522 | 36.91094 | 297706.848 | 81.97 |
| ^1Au | 3 | 1.3588189 | 36.97534 | 298226.285 | 97.13 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0829672 | 29.46904 | 237683.827 | 2.12 |
| ^3Au | 2 | 1.3020115 | 35.42953 | 285758.483 | 36.19 |
| ^3Au | 3 | 1.3167366 | 35.83023 | 288990.281 | 99.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0921286986
2 ^1Ag -198.0736198169
3 ^1Ag -197.7662268330
1 ^3Ag -197.8456128913
2 ^3Ag -197.6011064310
3 ^3Ag -197.5303756940
1 ^1B3u -198.5455028648
2 ^1B3u -197.6966238362
3 ^1B3u -197.4583310026
1 ^3B3u -198.6127501280
2 ^3B3u -197.7246477376
3 ^3B3u -197.4885769137
1 ^1B2u -198.5455028648
2 ^1B2u -197.6966238362
3 ^1B2u -197.4583310026
1 ^3B2u -198.6127501280
2 ^3B2u -197.7246477376
3 ^3B2u -197.4885769137
1 ^1B1g -198.0921291656
2 ^1B1g -197.4796063261
3 ^1B1g -197.4681069589
1 ^3B1g -198.1270545843
2 ^3B1g -197.5303730418
3 ^3B1g -197.4842454458
1 ^1B1u -198.0996629027
2 ^1B1u -197.6302588464
3 ^1B1u -197.5811438592
1 ^3B1u -198.3076023538
2 ^3B1u -197.8994468018
3 ^3B1u -197.7353423965
1 ^1B2g -198.2523736207
2 ^1B2g -197.6880823860
3 ^1B2g -197.5348238070
1 ^3B2g -198.2995276995
2 ^3B2g -197.7583386165
3 ^3B2g -197.5724656872
1 ^1B3g -198.2523736207
2 ^1B3g -197.6880823860
3 ^1B3g -197.5348238070
1 ^3B3g -198.2995276995
2 ^3B3g -197.7583386165
3 ^3B3g -197.5724656872
1 ^1Au -197.9095638603
2 ^1Au -197.6302613028
3 ^1Au -197.6278945753
1 ^3Au -197.9037463130
2 ^3Au -197.6847020620
3 ^3Au -197.6699769038
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1362.133 252.808
Date and time (Linux) : Wed Oct 9 10:05:39 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 42 seconds
Total wall time used in DALTON: 4 minutes 13 seconds
Date and time (Linux) : Wed Oct 9 10:05:39 2019
Host name : nazare070.cluster
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