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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-27.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 10:02:27 2019
Host name : nazare090.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-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 2.700
*******************************************************************
*********** 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 1.35000000 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 1.3500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
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: 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 19.391745 0.000000 1.000000 0.000000
IC 19.391745 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26061.55 MHz ( 0.869320 cm-1)
@ Nuclear repulsion energy : 30.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.04 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
-26.385499 -1.779386 -0.793208
Huckel EHT eigenvalues for symmetry : 2
-0.798092
Huckel EHT eigenvalues for symmetry : 3
-0.798092
Huckel EHT eigenvalues for symmetry : 5
-26.385199 -1.458405 -0.568703
Huckel EHT eigenvalues for symmetry : 6
-0.661908
Huckel EHT eigenvalues for symmetry : 7
-0.661908
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:02:27 2019
Host name : nazare090.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -198.598745999 1.66D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.004529
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.679848489 3.03D-01 -8.11D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999876
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.684003339 7.96D-02 -4.15D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001871
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.684448527 2.60D-02 -4.45D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001120
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.684487327 3.75D-03 -3.88D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001316
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.684488066 1.91D-04 -7.39D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001293
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.684488068 9.62D-06 -1.84D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001294
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.684488068 1.03D-06 -4.66D-12 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001294
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.684488068 2.71D-07 -2.84D-14 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.684488067741 2.71D-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 -26.43497224 -1.75965450 -0.73818786 1.49057914 1.73894346
3.47105798 3.87872645 7.53598922
2 B3u -0.80329266 1.30640610 3.68801397
3 B2u -0.80329266 1.30640610 3.68801397
4 B1g 3.87872645
5 B1u -26.43473363 -1.50385835 0.08329099 1.34781240 2.15052909
3.92540156 4.94863229 7.94659402
6 B2g -0.66578296 1.49681995 4.14024968
7 B3g -0.66578296 1.49681995 4.14024968
8 Au 3.92540156
E(LUMO) : 0.08329099 au (symmetry 5)
- E(HOMO) : -0.66578296 au (symmetry 6)
------------------------------------------
gap : 0.74907395 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.684488067741
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -228.684488067741
@ Final gradient norm: 0.000000271034
Date and time (Linux) : Wed Oct 9 10:02:27 2019
Host name : nazare090.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7073 -0.0021 0.0069 -0.3128 0.2061 0.0273 -0.0000
2 F :s 0.0019 0.6650 0.1819 -1.3886 0.9423 0.2284 -0.0000
3 F :s -0.0002 -0.0229 0.0384 1.8178 -1.0100 -0.0691 0.0000
4 F :pz -0.0010 -0.0917 0.6402 -0.5121 -0.8943 -0.1431 0.0000
5 F :pz 0.0007 0.0108 0.0029 0.6607 0.9663 0.0894 -0.0000
6 F :dxx -0.0004 -0.0023 0.0039 -0.0817 0.0319 0.1609 -0.3531
7 F :dyy -0.0004 -0.0023 0.0039 -0.0817 0.0319 0.1609 0.3531
8 F :dzz -0.0006 0.0070 -0.0175 -0.0750 0.0965 -0.4241 -0.0000
Orbital 8
1 F :s 0.3836
2 F :s 2.8324
3 F :s -0.8714
4 F :pz 0.0517
5 F :pz -0.0405
6 F :dxx -0.5853
7 F :dyy -0.5853
8 F :dzz -0.5375
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6825 -0.9473 -0.0383
2 F :px -0.0104 1.0807 0.0850
3 F :dxz -0.0105 -0.0143 0.6990
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6825 -0.9473 -0.0383
2 F :py -0.0104 1.0807 0.0850
3 F :dyz -0.0105 -0.0143 0.6990
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7062
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0022 -0.0026 -0.0862 0.4963 -0.0000 -0.2162
2 F :s 0.0021 0.7337 -0.2204 -0.4960 1.9360 -0.0000 -0.7916
3 F :s -0.0013 0.0154 -0.1445 0.2352 -3.1657 0.0000 1.3921
4 F :pz -0.0008 0.0827 0.7267 -0.8667 -0.2919 -0.0000 0.1110
5 F :pz 0.0012 -0.0193 0.2214 1.4296 1.1596 0.0000 -0.7207
6 F :dxx -0.0003 -0.0001 -0.0014 -0.0232 0.0760 0.3540 -0.2457
7 F :dyy -0.0003 -0.0001 -0.0014 -0.0232 0.0760 -0.3540 -0.2457
8 F :dzz -0.0006 -0.0030 0.0067 -0.0257 0.1517 0.0000 0.4316
Orbital 8
1 F :s 0.3026
2 F :s 2.6006
3 F :s -0.1692
4 F :pz 0.0497
5 F :pz -0.3815
6 F :dxx -0.6201
7 F :dyy -0.6201
8 F :dzz -0.5521
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7434 -0.9213 0.0894
2 F :px 0.0036 1.3208 -0.1759
3 F :dxz -0.0005 0.0318 0.7199
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7434 -0.9213 0.0894
2 F :py 0.0036 1.3208 -0.1759
3 F :dyz -0.0005 0.0318 0.7199
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7080
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 10:02:27 2019
Host name : nazare090.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 -26.4350
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4347
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 : -199.0850831203242137
Iter. 1: Coupled cluster CC2 energy : -199.0851116566709607
Iter. 2: Coupled cluster CC2 energy : -199.0899938252071308
Iter. 3: Coupled cluster CC2 energy : -199.0907989383953520
Iter. 4: Coupled cluster CC2 energy : -199.0907933086160710
Iter. 5: Coupled cluster CC2 energy : -199.0907945887440746
Iter. 6: Coupled cluster CC2 energy : -199.0907952921610047
Iter. 7: Coupled cluster CC2 energy : -199.0907954155662480
Iter. 8: Coupled cluster CC2 energy : -199.0907953683201583
Iter. 9: Coupled cluster CC2 energy : -199.0907953674969235
CC2 energy converged to within 0.10D-07 is -199.090795367497
Final 2-norm of the CC vector function: 2.32938298D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6844880677
Total MP2 energy: -199.0850831203
Total CC2 energy: -199.0907953675
+--------------------------------------------+
! 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.415
Start vector guessed from diagonal
... selected element no.619
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0045625589 27.3355377537
2 1.4946512579 40.6715296382
3 1.4968890963 40.7324243194
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.086232808579240
@@ 1 2 -197.596144109614130
@@ 1 3 -197.593906271187450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1187 %
Double Excitation Contribution : 8.8813 %
||T1||/||T2|| : 3.2031
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 | | 0.949320 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.158344 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.185410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.190912
Printed all double excitations greater than 0.059603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7629 %
Double Excitation Contribution : 93.2371 %
||T1||/||T2|| : 0.2693
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 | | 0.179921 |
| 7 7 | 1 1 | 23 | | -0.179921 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.681936 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.681936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.052011
Printed all double excitations greater than 0.193119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1579 %
Double Excitation Contribution : 89.8421 %
||T1||/||T2|| : 0.3362
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 | | -0.162981 |
| 3 3 | 1 1 | 13 | | -0.162981 |
| 6 6 | 1 1 | 21 | | 0.142732 |
| 7 7 | 1 1 | 23 | | 0.142732 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.661775 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.661775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.063743
Printed all double excitations greater than 0.189570
--------------------------
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. 11
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9079107637 24.7055086208
2 1.3767726306 37.4638890211
3 1.4553212760 39.6013063898
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.182884603747084
@@ 1 2 -197.714022736892019
@@ 1 3 -197.635474091509167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9070 %
Double Excitation Contribution (+/-): 0.2199 % / 0.8731 %
||T1||/||T2|| : 9.5127
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 | | 0.986585 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.050702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6122 %
Double Excitation Contribution (+/-): 0.1421 % / 0.2457 %
||T1||/||T2|| : 16.0274
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 | | 0.580890 |
| 3 3 | 1 1 | 13 | | 0.580890 |
| 6 6 | 1 1 | 21 | | 0.378848 |
| 7 7 | 1 1 | 23 | | 0.378848 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.019534 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.019534 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.025963 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.025963 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.013841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2158 %
Double Excitation Contribution (+/-): 0.2880 % / 0.4962 %
||T1||/||T2|| : 11.2478
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 | | 0.637920 |
| 3 3 | 1 1 | 13 | | -0.637920 |
| 6 6 | 1 1 | 21 | | 0.298329 |
| 7 7 | 1 1 | 23 | | -0.298329 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.031379 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.031379 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035557 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.035557 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.021437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017711
*******************************************************************************
--------------------------
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.791
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1697141418 4.6181567177
2 1.4089008219 38.3381415794
3 1.6101750249 43.8150912471
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.921081225721707
@@ 2 2 -197.681894545561534
@@ 2 3 -197.480620342623155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7861 %
Double Excitation Contribution : 4.2139 %
||T1||/||T2|| : 4.7677
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 | | 0.974942 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.046266 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.043982 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.151328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195741
Printed all double excitations greater than 0.041055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.3381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5693 %
Double Excitation Contribution : 6.4307 %
||T1||/||T2|| : 3.8145
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 | | 0.960955 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.075824 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.125051 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.106759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193462
Printed all double excitations greater than 0.050718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1693 %
Double Excitation Contribution : 3.8307 %
||T1||/||T2|| : 5.0105
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 | | -0.979444 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.099907 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | 0.113525 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | -0.057919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039144
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1206366807 3.2826910682
2 1.3787712765 37.5182749432
3 1.5880753708 43.2137290683
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.970158686803217
@@ 2 2 -197.712024090971852
@@ 2 3 -197.502719996731258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8883 %
Double Excitation Contribution (+/-): 0.2394 % / 0.8724 %
||T1||/||T2|| : 9.4313
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 | | 0.989533 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.021704 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027302 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.021708 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.063383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0183 %
Double Excitation Contribution (+/-): 0.6478 % / 1.3340 %
||T1||/||T2|| : 7.0328
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 | | 0.964356 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (+) 294 | 0.028782 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.035218 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.056367 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.055970 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.045627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9814 %
Double Excitation Contribution (+/-): 0.2446 % / 0.7740 %
||T1||/||T2|| : 9.8579
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 | | -0.974229 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | 0.022080 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.023321 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | -0.049224 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | 0.026472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020185
*******************************************************************************
--------------------------
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.816
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1697141418 4.6181567177
2 1.4089008219 38.3381415794
3 1.6101750249 43.8150912471
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.921081225721707
@@ 3 2 -197.681894545561505
@@ 3 3 -197.480620342623155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7861 %
Double Excitation Contribution : 4.2139 %
||T1||/||T2|| : 4.7677
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 | | 0.974942 |
+-----------------------------------------------------------------------------+
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.043982 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.151328 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.046266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195741
Printed all double excitations greater than 0.041055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.3381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5693 %
Double Excitation Contribution : 6.4307 %
||T1||/||T2|| : 3.8145
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 | | 0.960955 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.125051 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.075824 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.106759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193462
Printed all double excitations greater than 0.050718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1693 %
Double Excitation Contribution : 3.8307 %
||T1||/||T2|| : 5.0105
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 | | -0.979444 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | 0.113525 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.099907 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | -0.057919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039144
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1206366807 3.2826910682
2 1.3787712765 37.5182749432
3 1.5880753708 43.2137290683
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.970158686803217
@@ 3 2 -197.712024090971852
@@ 3 3 -197.502719996731230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8883 %
Double Excitation Contribution (+/-): 0.2394 % / 0.8724 %
||T1||/||T2|| : 9.4313
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 | | 0.989533 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.021704 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021708 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.063383 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0183 %
Double Excitation Contribution (+/-): 0.6478 % / 1.3340 %
||T1||/||T2|| : 7.0328
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 | | 0.964356 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 1 3 1 1 | 14 17 | (+) 318 | 0.028782 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.056367 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.055970 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.035218 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.045627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9814 %
Double Excitation Contribution (+/-): 0.2446 % / 0.7740 %
||T1||/||T2|| : 9.8579
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 | | -0.974229 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | 0.022080 |
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | -0.049224 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.023321 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | 0.026472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020185
*******************************************************************************
--------------------------
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.271
Start vector guessed from diagonal
... selected element no.736
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4946512543 40.6715295418
2 1.5043991235 40.9367825546
3 1.5133524726 41.1804155759
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.596144113155304
@@ 4 2 -197.586396244000298
@@ 4 3 -197.577442894936695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 40.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5038 %
Double Excitation Contribution : 96.4962 %
||T1||/||T2|| : 0.1906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.129504 |
| 7 6 | 1 1 | 8 | | 0.129502 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.981685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.037437
Printed all double excitations greater than 0.196465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8290 %
Double Excitation Contribution : 4.1710 %
||T1||/||T2|| : 4.7932
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 | | -0.681418 |
| 3 2 | 1 1 | 3 | | 0.681331 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.051622 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.051629 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.103779 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.103792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0378 %
Double Excitation Contribution : 5.9622 %
||T1||/||T2|| : 3.9715
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 | | 0.685325 |
| 3 2 | 1 1 | 3 | | 0.685255 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.058080 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.066038 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.066037 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.117738 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.117739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.193946
Printed all double excitations greater than 0.048835
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4553234792 39.6013663423
2 1.4938579304 40.6499421006
3 1.5048893999 40.9501236540
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.635471888297587
@@ 4 2 -197.596937437046961
@@ 4 3 -197.585905967601747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2157 %
Double Excitation Contribution (+/-): 0.2881 % / 0.4962 %
||T1||/||T2|| : 11.2475
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 | | 0.637926 |
| 3 2 | 1 1 | 3 | | 0.637930 |
| 6 7 | 1 1 | 10 | | 0.298314 |
| 7 6 | 1 1 | 8 | | 0.298311 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.031383 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.031383 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.035560 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.035558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.6499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4101 %
Double Excitation Contribution (+/-): 0.0204 % / 68.5695 %
||T1||/||T2|| : 0.6767
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 | | -0.285992 |
| 3 2 | 1 1 | 3 | | 0.285993 |
| 6 7 | 1 1 | 10 | | -0.274046 |
| 7 6 | 1 1 | 8 | | 0.274040 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.827550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.112089
Printed all double excitations greater than 0.165638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2563 %
Double Excitation Contribution (+/-): 0.8083 % / 2.9355 %
||T1||/||T2|| : 5.0706
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 | | -0.689187 |
| 3 2 | 1 1 | 3 | | 0.689178 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.050026 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.050022 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.128571 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.055274 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.055269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.038697
*******************************************************************************
--------------------------
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.714
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5906388979 16.0721019792
2 1.2198601559 33.1940833852
3 1.3887335962 37.7893634507
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.500156469630667
@@ 5 2 -197.870935211574903
@@ 5 3 -197.702061771326697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1441 %
Double Excitation Contribution : 2.8559 %
||T1||/||T2|| : 5.8322
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 | | 0.957068 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.047944 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.096374 |
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.044640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197123
Printed all double excitations greater than 0.033799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8055 %
Double Excitation Contribution : 11.1945 %
||T1||/||T2|| : 2.8166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.913315 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.243921 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.112415 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.112415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.188473
Printed all double excitations greater than 0.066916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3433 %
Double Excitation Contribution : 4.6567 %
||T1||/||T2|| : 4.5249
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 | | -0.689608 |
| 3 7 | 1 1 | 24 | | 0.689608 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.096750 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.096750 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.065526 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.065526 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047694 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043159
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2497315275 6.7955405450
2 1.1261587893 30.6443394980
3 1.2880813300 35.0504759655
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.841063839964306
@@ 5 2 -197.964636578163379
@@ 5 3 -197.802714037453967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6112 %
Double Excitation Contribution (+/-): 0.1006 % / 0.2881 %
||T1||/||T2|| : 16.0065
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 | | 0.992034 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.016662 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8710 %
Double Excitation Contribution (+/-): 0.2094 % / 0.9195 %
||T1||/||T2|| : 9.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.974681 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.053287 |
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.024612 |
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.024612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9487 %
Double Excitation Contribution (+/-): 0.4272 % / 0.6242 %
||T1||/||T2|| : 9.7014
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 | | 0.665846 |
| 3 7 | 1 1 | 24 | | 0.665846 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.038690 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.038690 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.022285 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.022285 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.031933 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.031933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020507
*******************************************************************************
--------------------------
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.146
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2934147209 7.9842207024
2 1.5102204471 41.0951888269
3 1.5562713878 42.3482986694
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.797380646627147
@@ 6 2 -197.580574920430195
@@ 6 3 -197.534523979659696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3767 %
Double Excitation Contribution : 5.6233 %
||T1||/||T2|| : 4.0967
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 | | 0.968052 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.185524 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056410 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.048977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.194295
Printed all double excitations greater than 0.047427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8666 %
Double Excitation Contribution : 32.1334 %
||T1||/||T2|| : 1.4533
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 | | 0.335748 |
| 1 6 | 2 1 | 15 | | 0.338622 |
| 5 2 | 2 1 | 6 | | 0.668277 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.551881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.164762
Printed all double excitations greater than 0.113373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9168 %
Double Excitation Contribution : 27.0832 %
||T1||/||T2|| : 1.6408
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 | | -0.407147 |
| 1 6 | 2 1 | 15 | | -0.253877 |
| 5 2 | 2 1 | 6 | | 0.693490 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.414871 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.205798 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.143289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.170783
Printed all double excitations greater than 0.104083
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2568570692 6.9894363984
2 1.4713033308 40.0362002240
3 1.5336634355 41.7331049923
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.833938298247404
@@ 6 2 -197.619492036690872
@@ 6 3 -197.557131931990853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6893 %
Double Excitation Contribution (+/-): 0.2347 % / 1.0760 %
||T1||/||T2|| : 8.6774
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 | | 0.988771 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.075433 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028163 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6130 %
Double Excitation Contribution (+/-): 0.1472 % / 4.2397 %
||T1||/||T2|| : 4.6685
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 | | 0.605358 |
| 1 6 | 2 1 | 15 | | 0.251124 |
| 5 2 | 2 1 | 6 | | 0.718341 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.194902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9321 %
Double Excitation Contribution (+/-): 0.3202 % / 25.7477 %
||T1||/||T2|| : 1.6841
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 | | -0.547647 |
| 1 6 | 2 1 | 15 | | 0.588539 |
| 5 2 | 2 1 | 6 | | -0.199587 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.501901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.171968
Printed all double excitations greater than 0.102114
*******************************************************************************
--------------------------
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.147
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2934147209 7.9842207024
2 1.5102204471 41.0951888269
3 1.5562713878 42.3482986694
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.797380646627147
@@ 7 2 -197.580574920430195
@@ 7 3 -197.534523979659724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3767 %
Double Excitation Contribution : 5.6233 %
||T1||/||T2|| : 4.0967
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 | | 0.968052 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.185524 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056410 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.048977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.194295
Printed all double excitations greater than 0.047427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8666 %
Double Excitation Contribution : 32.1334 %
||T1||/||T2|| : 1.4533
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 | | 0.335748 |
| 1 7 | 2 1 | 16 | | 0.338622 |
| 5 3 | 2 1 | 7 | | 0.668277 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.551881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.164762
Printed all double excitations greater than 0.113373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9168 %
Double Excitation Contribution : 27.0832 %
||T1||/||T2|| : 1.6408
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 | | -0.407147 |
| 1 7 | 2 1 | 16 | | -0.253877 |
| 5 3 | 2 1 | 7 | | 0.693490 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.143289 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.414871 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.205798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.170783
Printed all double excitations greater than 0.104083
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2568570692 6.9894363984
2 1.4713033308 40.0362002240
3 1.5336634355 41.7331049923
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.833938298247404
@@ 7 2 -197.619492036690872
@@ 7 3 -197.557131931990853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6893 %
Double Excitation Contribution (+/-): 0.2347 % / 1.0760 %
||T1||/||T2|| : 8.6774
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 | | 0.988771 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.075433 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028163 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6130 %
Double Excitation Contribution (+/-): 0.1472 % / 4.2397 %
||T1||/||T2|| : 4.6685
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 | | 0.605358 |
| 1 7 | 2 1 | 16 | | 0.251124 |
| 5 3 | 2 1 | 7 | | 0.718341 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.194902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9321 %
Double Excitation Contribution (+/-): 0.3202 % / 25.7477 %
||T1||/||T2|| : 1.6841
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 | | -0.547647 |
| 1 7 | 2 1 | 16 | | 0.588539 |
| 5 3 | 2 1 | 7 | | -0.199587 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.501901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.171968
Printed all double excitations greater than 0.102114
*******************************************************************************
--------------------------
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.755
Start vector guessed from diagonal
... selected element no.376
Start vector guessed from diagonal
... selected element no. 8
3 1.63376697D+00 1.08095903D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 1.38167814
2 1.38890058
3 1.63376697
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.080959D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3815892291 37.5949553347
2 1.3887338901 37.7893714489
3 1.6337450137 44.4564632695
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.709206138350169
@@ 8 2 -197.702061477395972
@@ 8 3 -197.457050353774463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6429 %
Double Excitation Contribution : 4.3571 %
||T1||/||T2|| : 4.6852
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 | | -0.689803 |
| 3 6 | 1 1 | 8 | | 0.689844 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.063202 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.094798 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.094793 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.063205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195594
Printed all double excitations greater than 0.041747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3433 %
Double Excitation Contribution : 4.6567 %
||T1||/||T2|| : 4.5249
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 | | 0.689543 |
| 3 6 | 1 1 | 8 | | 0.689672 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.065522 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.096756 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.096741 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.065531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0670 %
Double Excitation Contribution : 96.9330 %
||T1||/||T2|| : 0.1779
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 | | 0.120875 |
| 7 2 | 1 1 | 3 | | -0.119812 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.692559 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.698896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.035025
Printed all double excitations greater than 0.196909
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3440475895 36.5733953548
2 1.3819779818 37.6055338326
3 1.6320785764 44.4111172027
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.746747777980460
@@ 8 2 -197.708817385691020
@@ 8 3 -197.458716791119485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5185 %
Double Excitation Contribution (+/-): 0.5949 % / 0.8866 %
||T1||/||T2|| : 8.1546
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 | | 0.693358 |
| 3 6 | 1 1 | 8 | | 0.693352 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.025907 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.026942 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.043437 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.043438 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.025907 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.026941 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.040013 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.040014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1065 %
Double Excitation Contribution (+/-): 0.7540 % / 1.1395 %
||T1||/||T2|| : 7.1981
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 | | -0.698595 |
| 3 6 | 1 1 | 8 | | 0.698606 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.030517 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.031961 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.047977 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.047978 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.030518 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.031961 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.044326 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.044327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.4111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0208 %
Double Excitation Contribution (+/-): 0.2650 % / 75.7143 %
||T1||/||T2|| : 0.5623
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 | | -0.346150 |
| 7 2 | 1 1 | 3 | | -0.346187 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.613814 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.613748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.098022
Printed all double excitations greater than 0.174332
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 : -199.0907953674969235
Iter. 1: Coupled cluster CCSD energy : -199.0830765275704834
Iter. 2: Coupled cluster CCSD energy : -199.0913497812911146
Iter. 3: Coupled cluster CCSD energy : -199.0931377662934096
Iter. 4: Coupled cluster CCSD energy : -199.0934155067827476
Iter. 5: Coupled cluster CCSD energy : -199.0934585509094745
Iter. 6: Coupled cluster CCSD energy : -199.0934170518434883
Iter. 7: Coupled cluster CCSD energy : -199.0934228652710374
Iter. 8: Coupled cluster CCSD energy : -199.0934201918568931
Iter. 9: Coupled cluster CCSD energy : -199.0934199176715538
Iter. 10: Coupled cluster CCSD energy : -199.0934198041529157
Iter. 11: Coupled cluster CCSD energy : -199.0934197769942955
Iter. 12: Coupled cluster CCSD energy : -199.0934197695547425
CCSD energy converged to within 0.10D-07 is -199.093419769555
Final 2-norm of the CC vector function: 5.29516161D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6844880677
Total RSTAR energy: -199.0907953675
Total CCSD energy: -199.0934197696
+--------------------------------------------+
! 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 0.4409437417 11.9986895709
2 0.4475116161 12.1774105238
3 0.8655741363 23.5534703850
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.652476027837110
@@ 1 2 -198.645908153467303
@@ 1 3 -198.227845633255328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0729 %
Double Excitation Contribution : 99.9271 %
||T1||/||T2|| : 0.0270
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 | | -0.008022 |
| 3 3 | 1 1 | 13 | | 0.008022 |
| 6 6 | 1 1 | 21 | | 0.015748 |
| 6 6 | 2 1 | 22 | | 0.006537 |
| 7 7 | 1 1 | 23 | | -0.015748 |
| 7 7 | 2 1 | 24 | | -0.006537 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.607553 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.607553 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.343334 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.343334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.005402
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3182 %
Double Excitation Contribution : 99.6818 %
||T1||/||T2|| : 0.0565
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 | | -0.048846 |
| 6 6 | 1 1 | 21 | | 0.015826 |
| 7 7 | 1 1 | 23 | | 0.015826 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.598674 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.598674 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.355816 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.355816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.011281
Printed all double excitations greater than 0.199682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.1331 %
Double Excitation Contribution : 50.8669 %
||T1||/||T2|| : 0.9828
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 | | 0.691385 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.615364 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.186723 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.186723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.140190
Printed all double excitations greater than 0.142642
--------------------------
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 0.8989353037 24.4612739277
2 1.3670619743 37.1996486203
3 1.4488022347 39.4239142539
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.194484465899649
@@ 1 2 -197.726357795298441
@@ 1 3 -197.644617534808560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4418 %
Double Excitation Contribution (+/-): 0.1452 % / 1.4129 %
||T1||/||T2|| : 7.9485
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 | | 0.984028 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.075439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3231 %
Double Excitation Contribution (+/-): 0.1049 % / 0.5720 %
||T1||/||T2|| : 12.1134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.564420 |
| 3 3 | 1 1 | 13 | | 0.564420 |
| 6 6 | 1 1 | 21 | | 0.401213 |
| 7 7 | 1 1 | 23 | | 0.401213 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.028232 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.028232 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.028839 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.028839 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.017426 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.017426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1431 %
Double Excitation Contribution (+/-): 0.1123 % / 0.7446 %
||T1||/||T2|| : 10.7565
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 | | 0.601921 |
| 3 3 | 1 1 | 13 | | -0.601921 |
| 6 6 | 1 1 | 21 | | 0.365059 |
| 7 7 | 1 1 | 23 | | -0.365059 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.018599 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.031230 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.018599 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.031230 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.034625 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.034625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018514
*******************************************************************************
--------------------------
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 0.1638653458 4.4590028829
2 0.8995657152 24.4784282977
3 1.3390512509 36.4374380653
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.929554423768082
@@ 2 2 -198.193854054379756
@@ 2 3 -197.754368518646487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7239 %
Double Excitation Contribution : 7.2761 %
||T1||/||T2|| : 3.5698
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 | | 0.959201 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.231225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.192587
Printed all double excitations greater than 0.053948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0977 %
Double Excitation Contribution : 93.9023 %
||T1||/||T2|| : 0.2548
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 | | -0.081807 |
| 5 6 | 1 1 | 13 | | 0.222575 |
| 5 6 | 2 1 | 14 | | -0.053342 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.209046 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.927189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.049387
Printed all double excitations greater than 0.193806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0540 %
Double Excitation Contribution : 97.9460 %
||T1||/||T2|| : 0.1448
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 | | 0.076202 |
| 5 6 | 1 1 | 13 | | -0.055039 |
| 5 6 | 2 1 | 14 | | -0.089802 |
| 5 6 | 3 1 | 15 | | -0.049662 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.814731 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.507690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.028663
Printed all double excitations greater than 0.197935
*******************************************************************************
--------------------------
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 0.1177864556 3.2051324983
2 0.8413318566 22.8938043985
3 1.2647309344 34.4150793787
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.975633313946872
@@ 2 2 -198.252087912937355
@@ 2 3 -197.828688835135921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4815 %
Double Excitation Contribution (+/-): 0.1431 % / 1.3754 %
||T1||/||T2|| : 8.0532
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 | | 0.987269 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029123 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.091745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6253 %
Double Excitation Contribution (+/-): 1.6068 % / 84.7679 %
||T1||/||T2|| : 0.3972
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 | | -0.162863 |
| 5 6 | 1 1 | 13 | | 0.309679 |
| 5 6 | 2 1 | 14 | | -0.086674 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.888755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.073825
Printed all double excitations greater than 0.185876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0359 %
Double Excitation Contribution (+/-): 0.6809 % / 95.2833 %
||T1||/||T2|| : 0.2051
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 | | 0.104831 |
| 5 6 | 1 1 | 13 | | -0.096816 |
| 5 6 | 2 1 | 14 | | -0.090667 |
| 5 6 | 3 1 | 15 | | -0.092193 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.888638 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.348373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.040179
Printed all double excitations greater than 0.195923
*******************************************************************************
--------------------------
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 0.1638653458 4.4590028829
2 0.8995657152 24.4784282977
3 1.3390512509 36.4374380653
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.929554423768082
@@ 3 2 -198.193854054379756
@@ 3 3 -197.754368518646487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7239 %
Double Excitation Contribution : 7.2761 %
||T1||/||T2|| : 3.5698
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 | | 0.959201 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.231225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.192587
Printed all double excitations greater than 0.053948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0977 %
Double Excitation Contribution : 93.9023 %
||T1||/||T2|| : 0.2548
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 | | -0.081807 |
| 5 7 | 1 1 | 14 | | 0.222575 |
| 5 7 | 2 1 | 15 | | -0.053342 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.209046 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.927189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.049387
Printed all double excitations greater than 0.193806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0540 %
Double Excitation Contribution : 97.9460 %
||T1||/||T2|| : 0.1448
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 | | 0.076202 |
| 5 7 | 1 1 | 14 | | -0.055039 |
| 5 7 | 2 1 | 15 | | -0.089802 |
| 5 7 | 3 1 | 16 | | -0.049662 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.814731 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.507690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.028663
Printed all double excitations greater than 0.197935
*******************************************************************************
--------------------------
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 0.1177864556 3.2051324983
2 0.8413318566 22.8938043985
3 1.2647309344 34.4150793787
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.975633313946872
@@ 3 2 -198.252087912937384
@@ 3 3 -197.828688835135921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4815 %
Double Excitation Contribution (+/-): 0.1431 % / 1.3754 %
||T1||/||T2|| : 8.0532
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 | | 0.987269 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.091745 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6253 %
Double Excitation Contribution (+/-): 1.6068 % / 84.7679 %
||T1||/||T2|| : 0.3972
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 | | -0.162863 |
| 5 7 | 1 1 | 14 | | 0.309679 |
| 5 7 | 2 1 | 15 | | -0.086674 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.888755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.073825
Printed all double excitations greater than 0.185876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0359 %
Double Excitation Contribution (+/-): 0.6809 % / 95.2833 %
||T1||/||T2|| : 0.2051
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 | | 0.104831 |
| 5 7 | 1 1 | 14 | | -0.096816 |
| 5 7 | 2 1 | 15 | | -0.090667 |
| 5 7 | 3 1 | 16 | | -0.092193 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.888638 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.348373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.040179
Printed all double excitations greater than 0.195923
*******************************************************************************
--------------------------
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 0.4409432052 11.9986749726
2 0.9733514213 26.4862394966
3 1.5068018862 41.0021650529
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.652476564313503
@@ 4 2 -198.120068348243450
@@ 4 3 -197.586617883382758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0369 %
Double Excitation Contribution : 99.9631 %
||T1||/||T2|| : 0.0192
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 | | -0.005707 |
| 3 2 | 1 1 | 3 | | -0.005707 |
| 6 7 | 1 1 | 10 | | 0.011203 |
| 6 7 | 2 1 | 11 | | 0.004650 |
| 7 6 | 1 1 | 8 | | 0.011203 |
| 7 6 | 2 1 | 9 | | 0.004650 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.864440 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.488500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.003843
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1885 %
Double Excitation Contribution : 99.8115 %
||T1||/||T2|| : 0.0435
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 | | 0.025246 |
| 3 2 | 1 1 | 3 | | 0.025246 |
| 6 7 | 1 1 | 10 | | 0.016069 |
| 7 6 | 1 1 | 8 | | 0.016069 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.472800 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.851575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.008682
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8651 %
Double Excitation Contribution : 3.1349 %
||T1||/||T2|| : 5.5586
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 | | -0.634129 |
| 3 2 | 1 1 | 3 | | 0.634129 |
| 6 7 | 1 1 | 10 | | -0.286705 |
| 7 6 | 1 1 | 8 | | 0.286705 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.041077 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.041077 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.087596 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.087596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035411
*******************************************************************************
--------------------------
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 0.4293713573 11.6837889726
2 0.8928011589 24.2943553583
3 1.4488022387 39.4239143624
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.664048412242494
@@ 4 2 -198.200618610641584
@@ 4 3 -197.644617530821279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1461 %
Double Excitation Contribution (+/-): 0.0440 % / 99.8098 %
||T1||/||T2|| : 0.0383
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 | | 0.009342 |
| 3 2 | 1 1 | 3 | | -0.009342 |
| 6 7 | 1 1 | 10 | | -0.023135 |
| 6 7 | 2 1 | 11 | | -0.009627 |
| 7 6 | 1 1 | 8 | | 0.023135 |
| 7 6 | 2 1 | 9 | | 0.009627 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.887352 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.442650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.007645
Printed all double excitations greater than 0.199854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6353 %
Double Excitation Contribution (+/-): 0.0688 % / 99.2959 %
||T1||/||T2|| : 0.0800
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 | | -0.047042 |
| 3 2 | 1 1 | 3 | | 0.047042 |
| 6 7 | 1 1 | 10 | | -0.027972 |
| 7 6 | 1 1 | 8 | | 0.027972 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.425578 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.873891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.015941
Printed all double excitations greater than 0.199364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1431 %
Double Excitation Contribution (+/-): 0.1123 % / 0.7446 %
||T1||/||T2|| : 10.7565
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 | | 0.601921 |
| 3 2 | 1 1 | 3 | | 0.601921 |
| 6 7 | 1 1 | 10 | | 0.365059 |
| 7 6 | 1 1 | 8 | | 0.365059 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.018599 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.031230 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.018599 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.031230 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.034625 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.034625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018514
*******************************************************************************
--------------------------
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 0.5889419903 16.0259267745
2 0.9328328433 25.3836729034
3 0.9601169680 26.1261117036
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.504477779288493
@@ 5 2 -198.160586926229570
@@ 5 3 -198.133302801522689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8287 %
Double Excitation Contribution : 5.1713 %
||T1||/||T2|| : 4.2822
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 | | 0.943221 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.069129 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.141286 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.070682 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.070682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194760
Printed all double excitations greater than 0.045481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2023 %
Double Excitation Contribution : 99.7977 %
||T1||/||T2|| : 0.0450
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 | | 0.026509 |
| 3 7 | 1 1 | 24 | | -0.026509 |
| 6 2 | 1 1 | 13 | | 0.016206 |
| 7 3 | 1 1 | 15 | | -0.016206 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.687818 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.687818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.008995
Printed all double excitations greater than 0.199798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5829 %
Double Excitation Contribution : 91.4171 %
||T1||/||T2|| : 0.3064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.284939 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.645634 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.645634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.058593
Printed all double excitations greater than 0.191225
*******************************************************************************
--------------------------
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 0.2408097312 6.5527661167
2 0.4801663709 13.0659916028
3 1.1100297003 30.2054446586
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.852610038370926
@@ 5 2 -198.613253398670196
@@ 5 3 -197.983390069281569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5593 %
Double Excitation Contribution (+/-): 0.0925 % / 0.3482 %
||T1||/||T2|| : 15.0305
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 | | 0.991534 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199559
Printed all double excitations greater than 0.013277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3761 %
Double Excitation Contribution (+/-): 0.0426 % / 99.5813 %
||T1||/||T2|| : 0.0614
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 | | 0.021596 |
| 3 7 | 1 1 | 24 | | 0.021596 |
| 5 1 | 1 1 | 1 | | 0.024208 |
| 5 1 | 1 2 | 7 | | 0.039319 |
| 6 2 | 1 1 | 13 | | -0.015071 |
| 7 3 | 1 1 | 15 | | -0.015071 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.701582 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.701582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.012265
Printed all double excitations greater than 0.199624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6059 %
Double Excitation Contribution (+/-): 0.1176 % / 2.2765 %
||T1||/||T2|| : 6.3851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.969997 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.118180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030945
*******************************************************************************
--------------------------
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 0.2699147085 7.3447528356
2 0.7985960698 21.7309044848
3 1.3321730351 36.2502722920
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.823505061102225
@@ 6 2 -198.294823699723253
@@ 6 3 -197.761246734462787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1107 %
Double Excitation Contribution : 13.8893 %
||T1||/||T2|| : 2.4899
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 | | 0.924666 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.341911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.185592
Printed all double excitations greater than 0.074537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3196 %
Double Excitation Contribution : 86.6804 %
||T1||/||T2|| : 0.3920
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 | | 0.087676 |
| 5 2 | 1 1 | 5 | | -0.348311 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.900350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.072992
Printed all double excitations greater than 0.186205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9334 %
Double Excitation Contribution : 98.0666 %
||T1||/||T2|| : 0.1404
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 | | 0.117779 |
| 5 2 | 1 1 | 5 | | -0.050294 |
| 5 2 | 2 1 | 6 | | -0.031060 |
| 5 2 | 3 1 | 7 | | -0.033887 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.671007 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.709224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.027810
Printed all double excitations greater than 0.198057
*******************************************************************************
--------------------------
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 0.2466478975 6.7116307025
2 0.7202137805 19.5980138940
3 1.3553100067 36.8798613152
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.846771872088169
@@ 6 2 -198.373205989072147
@@ 6 3 -197.738109762879901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4330 %
Double Excitation Contribution (+/-): 0.1192 % / 2.4479 %
||T1||/||T2|| : 6.1608
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 | | 0.982405 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.139004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7818 %
Double Excitation Contribution (+/-): 1.2082 % / 72.0100 %
||T1||/||T2|| : 0.6048
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 | | 0.170101 |
| 5 2 | 1 1 | 5 | | -0.477723 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.822418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.103502
Printed all double excitations greater than 0.171135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7225 %
Double Excitation Contribution (+/-): 0.7382 % / 91.5393 %
||T1||/||T2|| : 0.2893
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 | | -0.069431 |
| 1 6 | 2 1 | 15 | | 0.229083 |
| 5 2 | 2 1 | 6 | | -0.099267 |
| 5 2 | 3 1 | 7 | | -0.065467 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.610728 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.714568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.055579
Printed all double excitations greater than 0.192122
*******************************************************************************
--------------------------
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 0.2699147085 7.3447528356
2 0.7985960698 21.7309044848
3 1.3321730351 36.2502722920
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.823505061102225
@@ 7 2 -198.294823699723253
@@ 7 3 -197.761246734462787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1107 %
Double Excitation Contribution : 13.8893 %
||T1||/||T2|| : 2.4899
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 | | 0.924666 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.341911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.185592
Printed all double excitations greater than 0.074537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3196 %
Double Excitation Contribution : 86.6804 %
||T1||/||T2|| : 0.3920
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 | | 0.087676 |
| 5 3 | 1 1 | 6 | | -0.348311 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.900350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.072992
Printed all double excitations greater than 0.186205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9334 %
Double Excitation Contribution : 98.0666 %
||T1||/||T2|| : 0.1404
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 | | 0.117779 |
| 5 3 | 1 1 | 6 | | -0.050294 |
| 5 3 | 2 1 | 7 | | -0.031060 |
| 5 3 | 3 1 | 8 | | -0.033887 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.671007 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.709224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.027810
Printed all double excitations greater than 0.198057
*******************************************************************************
--------------------------
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 0.2466478975 6.7116307025
2 0.7202137805 19.5980138940
3 1.3553100067 36.8798613152
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.846771872088169
@@ 7 2 -198.373205989072147
@@ 7 3 -197.738109762879901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4330 %
Double Excitation Contribution (+/-): 0.1192 % / 2.4479 %
||T1||/||T2|| : 6.1608
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 | | 0.982405 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.139004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7818 %
Double Excitation Contribution (+/-): 1.2082 % / 72.0100 %
||T1||/||T2|| : 0.6048
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 | | 0.170101 |
| 5 3 | 1 1 | 6 | | -0.477723 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.822418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.103502
Printed all double excitations greater than 0.171135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7225 %
Double Excitation Contribution (+/-): 0.7382 % / 91.5393 %
||T1||/||T2|| : 0.2893
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 | | -0.069431 |
| 1 7 | 2 1 | 16 | | 0.229083 |
| 5 3 | 2 1 | 7 | | -0.099267 |
| 5 3 | 3 1 | 8 | | -0.065467 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.610728 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.714568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.055579
Printed all double excitations greater than 0.192122
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4752805448 12.9330415129
2 0.9328328427 25.3836728861
3 1.3947231773 37.9523482437
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.618139224724018
@@ 8 2 -198.160586926865079
@@ 8 3 -197.698696592266799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0403 %
Double Excitation Contribution : 99.9597 %
||T1||/||T2|| : 0.0201
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 | | -0.010722 |
| 3 6 | 1 1 | 8 | | 0.010722 |
| 6 3 | 1 1 | 5 | | 0.007716 |
| 7 2 | 1 1 | 3 | | -0.007716 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702999 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.004015
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2023 %
Double Excitation Contribution : 99.7977 %
||T1||/||T2|| : 0.0450
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 | | -0.026509 |
| 3 6 | 1 1 | 8 | | -0.026509 |
| 6 3 | 1 1 | 5 | | -0.016205 |
| 7 2 | 1 1 | 3 | | -0.016206 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.687818 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.687818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.008995
Printed all double excitations greater than 0.199798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4552 %
Double Excitation Contribution : 3.5448 %
||T1||/||T2|| : 5.2164
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 | | -0.686567 |
| 3 6 | 1 1 | 8 | | 0.686584 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.043432 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.086295 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.086297 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.043435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037655
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4780815465 13.0092606455
2 0.8439881016 22.9660845007
3 1.3518529479 36.7857899606
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.615338223055289
@@ 8 2 -198.249431667976637
@@ 8 3 -197.741566821657813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1602 %
Double Excitation Contribution (+/-): 0.0428 % / 99.7970 %
||T1||/||T2|| : 0.0401
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 | | 0.021338 |
| 3 6 | 1 1 | 8 | | 0.021338 |
| 6 3 | 1 1 | 5 | | -0.015316 |
| 7 2 | 1 1 | 3 | | -0.015316 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702432 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.008005
Printed all double excitations greater than 0.199840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6550 %
Double Excitation Contribution (+/-): 0.0707 % / 99.2743 %
||T1||/||T2|| : 0.0812
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 | | 0.046833 |
| 3 6 | 1 1 | 8 | | -0.046833 |
| 6 3 | 1 1 | 5 | | 0.030048 |
| 7 2 | 1 1 | 3 | | -0.030048 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.685996 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.016187
Printed all double excitations greater than 0.199344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9134 %
Double Excitation Contribution (+/-): 0.2859 % / 0.8008 %
||T1||/||T2|| : 9.5409
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 | | 0.685122 |
| 3 6 | 1 1 | 8 | | 0.685122 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.040358 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.040358 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.028409 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020848
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 : -199.0934197695547425
Iter. 1: Coupled cluster CC3 energy : -199.1026021536715689
Iter. 2: Coupled cluster CC3 energy : -199.1020648518885139
Iter. 3: Coupled cluster CC3 energy : -199.1029437968998081
Iter. 4: Coupled cluster CC3 energy : -199.1030330547893925
Iter. 5: Coupled cluster CC3 energy : -199.1029988162207189
Iter. 6: Coupled cluster CC3 energy : -199.1030116336873448
Iter. 7: Coupled cluster CC3 energy : -199.1030096266491114
Iter. 8: Coupled cluster CC3 energy : -199.1030100904646645
Iter. 9: Coupled cluster CC3 energy : -199.1030099160854832
Iter. 10: Coupled cluster CC3 energy : -199.1030097964123229
Iter. 11: Coupled cluster CC3 energy : -199.1030098067076324
Iter. 12: Coupled cluster CC3 energy : -199.1030098129309920
CC3 energy converged to within 0.10D-07 is -199.103009812931
Final 2-norm of the CC vector function: 1.98359655D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6844880677
Total RSTAR energy: -199.0934197696
Total CC3 energy: -199.1030098129
+--------------------------------------------+
! 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= 0.865574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3262884277 8.8787597706
2 0.3375188343 9.1843546784
3 0.7686554726 20.9161793909
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.776721385187983
@@ 1 2 -198.765490978624371
@@ 1 3 -198.334354340297551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0569 %
Double Excitation Contribution : 99.9431 %
||T1||/||T2|| : 0.0239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006567 |
| 3 3 | 1 1 | 13 | | 0.006567 |
| 6 6 | 1 1 | 21 | | 0.013841 |
| 6 6 | 2 1 | 22 | | 0.006538 |
| 7 7 | 1 1 | 23 | | -0.013841 |
| 7 7 | 2 1 | 24 | | -0.006538 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.627144 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.627144 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.306763 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.306763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.004770
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2433 %
Double Excitation Contribution : 99.7567 %
||T1||/||T2|| : 0.0494
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 | | -0.042453 |
| 6 6 | 1 1 | 21 | | 0.013918 |
| 7 7 | 1 1 | 23 | | 0.013918 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.611352 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.611352 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.333823 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.333823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.009865
Printed all double excitations greater than 0.199757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8024 %
Double Excitation Contribution : 75.1976 %
||T1||/||T2|| : 0.5743
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 | | 0.487752 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.175550 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.175550 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.595655 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.378441 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.378441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.099604
Printed all double excitations greater than 0.173433
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= 0.768655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328554 8.940406
2 0.339620 9.241517
3 0.771540 20.994664
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= 0.771540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328489 8.938639
2 0.339558 9.239856
3 0.771461 20.992525
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.331548707459348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0572 %
Double Excitation Contribution : 99.9428 %
||T1||/||T2|| : 0.0239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006603 |
| 3 3 | 1 1 | 13 | | 0.006603 |
| 6 6 | 1 1 | 21 | | 0.013883 |
| 6 6 | 2 1 | 22 | | 0.006531 |
| 7 7 | 1 1 | 23 | | -0.013883 |
| 7 7 | 2 1 | 24 | | -0.006531 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.626392 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.626392 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.308263 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.308263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.004784
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2435 %
Double Excitation Contribution : 99.7565 %
||T1||/||T2|| : 0.0494
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 | | -0.042441 |
| 6 6 | 1 1 | 21 | | 0.013958 |
| 7 7 | 1 1 | 23 | | 0.013958 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.610832 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.610832 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.334780 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.334780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.009870
Printed all double excitations greater than 0.199756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3891 %
Double Excitation Contribution : 74.6109 %
||T1||/||T2|| : 0.5833
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 | | 0.493537 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.600714 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.371846 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.371846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.100775
Printed all double excitations greater than 0.172755
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= 0.339558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337513 9.184204
2 0.347983 9.469092
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= 0.347983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337351 9.179789
2 0.347831 9.464956
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= 0.347831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337354 9.179867
2 0.347833 9.465029
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 -198.755176380204603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0585 %
Double Excitation Contribution : 99.9415 %
||T1||/||T2|| : 0.0242
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 | | -0.006749 |
| 3 3 | 1 1 | 13 | | 0.006749 |
| 6 6 | 1 1 | 21 | | 0.014047 |
| 6 6 | 2 1 | 22 | | 0.006509 |
| 7 7 | 1 1 | 23 | | -0.014047 |
| 7 7 | 2 1 | 24 | | -0.006509 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.623661 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.623661 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.313640 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.313640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.004838
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2448 %
Double Excitation Contribution : 99.7552 %
||T1||/||T2|| : 0.0495
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 | | -0.042457 |
| 6 6 | 1 1 | 21 | | 0.014103 |
| 7 7 | 1 1 | 23 | | 0.014103 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.608909 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.608909 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.338290 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.338290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.009896
Printed all double excitations greater than 0.199755
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337555 9.185347
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337552 9.185244
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.765458282381672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0585 %
Double Excitation Contribution : 99.9415 %
||T1||/||T2|| : 0.0242
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 | | -0.006749 |
| 3 3 | 1 1 | 13 | | 0.006749 |
| 6 6 | 1 1 | 21 | | 0.014048 |
| 6 6 | 2 1 | 22 | | 0.006510 |
| 7 7 | 1 1 | 23 | | -0.014048 |
| 7 7 | 2 1 | 24 | | -0.006510 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.623642 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.623642 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.313673 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.313673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.004838
Printed all double excitations greater than 0.199941
--------------------------
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= 1.448802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8975726548 24.4241943653
2 1.3620893637 37.0643370050
3 1.4425999400 39.2551412279
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.205437158160720
@@ 1 2 -197.740920449193936
@@ 1 3 -197.660409872956876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1480 %
Double Excitation Contribution (+/-): 0.1501 % / 1.7019 %
||T1||/||T2|| : 7.2798
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 | | 0.982550 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.087468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.027218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9754 %
Double Excitation Contribution (+/-): 0.1361 % / 0.8885 %
||T1||/||T2|| : 9.8286
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 | | 0.564537 |
| 3 3 | 1 1 | 13 | | 0.564537 |
| 6 6 | 1 1 | 21 | | 0.399696 |
| 7 7 | 1 1 | 23 | | 0.399696 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.038856 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.038856 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.023879 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035403 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035403 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.022117 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.022117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6846 %
Double Excitation Contribution (+/-): 0.1666 % / 1.1488 %
||T1||/||T2|| : 8.6616
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 | | 0.601971 |
| 3 3 | 1 1 | 13 | | -0.601971 |
| 6 6 | 1 1 | 21 | | 0.361820 |
| 7 7 | 1 1 | 23 | | -0.361820 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.024158 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.043543 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.024158 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.043543 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044829 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.044829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022938
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= 1.442600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.897575 24.424247
2 1.362094 37.064457
3 1.442602 39.255208
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.660407420467862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1480 %
Double Excitation Contribution (+/-): 0.1501 % / 1.7019 %
||T1||/||T2|| : 7.2798
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 | | 0.982549 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.087468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.027218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9754 %
Double Excitation Contribution (+/-): 0.1361 % / 0.8885 %
||T1||/||T2|| : 9.8286
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 | | 0.564537 |
| 3 3 | 1 1 | 13 | | 0.564537 |
| 6 6 | 1 1 | 21 | | 0.399696 |
| 7 7 | 1 1 | 23 | | 0.399696 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.038856 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.038856 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.023879 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035403 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035403 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.022117 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.022117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6846 %
Double Excitation Contribution (+/-): 0.1666 % / 1.1488 %
||T1||/||T2|| : 8.6616
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 | | 0.601971 |
| 3 3 | 1 1 | 13 | | -0.601971 |
| 6 6 | 1 1 | 21 | | 0.361820 |
| 7 7 | 1 1 | 23 | | -0.361820 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.024158 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.043543 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.024158 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.043543 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044829 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.044829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022938
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= 1.362094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.897714 24.428028
2 1.362213 37.067694
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= 1.362213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.897714 24.428027
2 1.362213 37.067692
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.740797166908834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1537 %
Double Excitation Contribution (+/-): 0.1499 % / 1.6964 %
||T1||/||T2|| : 7.2912
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 | | 0.982576 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.087277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198145
Printed all double excitations greater than 0.027176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9833 %
Double Excitation Contribution (+/-): 0.1348 % / 0.8819 %
||T1||/||T2|| : 9.8670
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 | | 0.564566 |
| 3 3 | 1 1 | 13 | | 0.564566 |
| 6 6 | 1 1 | 21 | | 0.399687 |
| 7 7 | 1 1 | 23 | | 0.399687 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.038701 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.038701 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.023729 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035219 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035219 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.022061 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.022061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020166
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.897714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.898409 24.446939
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.898409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.898408 24.446934
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.204601493660533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1825 %
Double Excitation Contribution (+/-): 0.1493 % / 1.6682 %
||T1||/||T2|| : 7.3499
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 | | 0.982714 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.086190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198174
Printed all double excitations greater than 0.026963
*******************************************************************************
--------------------------
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= 1.339051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1592037642 4.3321547959
2 0.7743103058 21.0700552282
3 1.2110105844 32.9532742947
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.943806048709916
@@ 2 2 -198.328699507156642
@@ 2 3 -197.891999228522536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1570 %
Double Excitation Contribution : 9.8430 %
||T1||/||T2|| : 3.0265
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 | | 0.945756 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.279021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.189902
Printed all double excitations greater than 0.062747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9311 %
Double Excitation Contribution : 93.0689 %
||T1||/||T2|| : 0.2729
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 | | -0.072883 |
| 5 6 | 1 1 | 13 | | 0.248536 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.195264 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.929136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.052654
Printed all double excitations greater than 0.192944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0835 %
Double Excitation Contribution : 98.9165 %
||T1||/||T2|| : 0.1047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.060847 |
| 5 6 | 1 1 | 13 | | -0.051417 |
| 5 6 | 2 1 | 14 | | -0.046085 |
| 5 6 | 3 1 | 15 | | -0.041225 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.841523 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.479500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.020819
Printed all double excitations greater than 0.198914
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= 1.211011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159474 4.339495
2 0.778316 21.179061
3 1.214377 33.044888
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= 1.214377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159467 4.339322
2 0.778212 21.176232
3 1.214290 33.042524
Converged root to diff. 0.000087 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.888719376614546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2477 %
Double Excitation Contribution : 9.7523 %
||T1||/||T2|| : 3.0420
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 | | 0.946237 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.277485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.189998
Printed all double excitations greater than 0.062457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9275 %
Double Excitation Contribution : 93.0725 %
||T1||/||T2|| : 0.2728
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 | | -0.073136 |
| 5 6 | 1 1 | 13 | | 0.248237 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.196509 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.928726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.052640
Printed all double excitations greater than 0.192948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0922 %
Double Excitation Contribution : 98.9078 %
||T1||/||T2|| : 0.1051
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 | | 0.061343 |
| 5 6 | 1 1 | 13 | | -0.051748 |
| 5 6 | 2 1 | 14 | | -0.045794 |
| 5 6 | 3 1 | 15 | | -0.041380 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.840414 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.480910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.020902
Printed all double excitations greater than 0.198905
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= 0.778212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160322 4.362571
2 0.789932 21.495143
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= 0.789932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160299 4.361959
2 0.789652 21.487522
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= 0.789652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160300 4.361972
2 0.789659 21.487710
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.313350991971902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5082 %
Double Excitation Contribution : 9.4918 %
||T1||/||T2|| : 3.0879
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 | | 0.947615 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.273018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.190272
Printed all double excitations greater than 0.061618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9041 %
Double Excitation Contribution : 93.0959 %
||T1||/||T2|| : 0.2723
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 | | -0.073881 |
| 5 6 | 1 1 | 13 | | 0.247104 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.199827 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.927692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.052551
Printed all double excitations greater than 0.192972
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161368 4.391045
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161366 4.391003
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.941643406356661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7991 %
Double Excitation Contribution : 9.2009 %
||T1||/||T2|| : 3.1414
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 | | 0.949153 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.267953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.190577
Printed all double excitations greater than 0.060666
*******************************************************************************
--------------------------
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= 1.264731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1162132465 3.1623233009
2 0.7144527383 19.4412479620
3 1.1257366330 30.6328520384
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.986796566425625
@@ 2 2 -198.388557074621531
@@ 2 3 -197.977273179980813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0300 %
Double Excitation Contribution (+/-): 0.1452 % / 1.8248 %
||T1||/||T2|| : 7.0542
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 | | 0.984928 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030767 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.111517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2582 %
Double Excitation Contribution (+/-): 1.4882 % / 84.2536 %
||T1||/||T2|| : 0.4078
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 | | -0.141753 |
| 5 6 | 1 1 | 13 | | 0.341255 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.894226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.075520
Printed all double excitations greater than 0.185194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8027 %
Double Excitation Contribution (+/-): 0.5503 % / 96.6470 %
||T1||/||T2|| : 0.1698
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 | | 0.072039 |
| 5 6 | 1 1 | 13 | | -0.094032 |
| 5 6 | 2 1 | 14 | | -0.073916 |
| 5 6 | 3 1 | 15 | | -0.077887 |
| 5 6 | 5 1 | 17 | | -0.036316 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.927294 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.269082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.033482
Printed all double excitations greater than 0.197177
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= 1.125737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116420 3.167949
2 0.718802 19.559593
3 1.130023 30.749488
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= 1.130023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116415 3.167804
2 0.718672 19.556052
3 1.129894 30.745969
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= 1.129894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116415 3.167806
2 0.718675 19.556154
3 1.129897 30.746072
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.973112427264624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0476 %
Double Excitation Contribution (+/-): 0.1451 % / 1.8073 %
||T1||/||T2|| : 7.0866
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 | | 0.985021 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030697 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.110821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3024 %
Double Excitation Contribution (+/-): 1.4943 % / 84.2033 %
||T1||/||T2|| : 0.4085
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 | | -0.142440 |
| 5 6 | 1 1 | 13 | | 0.341261 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.893489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.075637
Printed all double excitations greater than 0.185146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8202 %
Double Excitation Contribution (+/-): 0.5567 % / 96.6230 %
||T1||/||T2|| : 0.1704
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 | | 0.073358 |
| 5 6 | 1 1 | 13 | | -0.094562 |
| 5 6 | 2 1 | 14 | | -0.072748 |
| 5 6 | 3 1 | 15 | | -0.078209 |
| 5 6 | 5 1 | 17 | | -0.036377 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.925734 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.273039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.033587
Printed all double excitations greater than 0.197160
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= 0.718675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116990 3.183451
2 0.729795 19.858742
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= 0.729795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116978 3.183126
2 0.729524 19.851364
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= 0.729524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116978 3.183130
2 0.729531 19.851539
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.373479173877826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0920 %
Double Excitation Contribution (+/-): 0.1447 % / 1.7633 %
||T1||/||T2|| : 7.1701
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 | | 0.985255 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030517 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.109055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3825 %
Double Excitation Contribution (+/-): 1.5095 % / 84.1080 %
||T1||/||T2|| : 0.4099
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 | | -0.144232 |
| 5 6 | 1 1 | 13 | | 0.340767 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.891840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.075848
Printed all double excitations greater than 0.185059
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117734 3.203709
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117734 3.203708
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 -198.985275695566116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1432 %
Double Excitation Contribution (+/-): 0.1443 % / 1.7125 %
||T1||/||T2|| : 7.2703
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 | | 0.985528 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030315 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.106977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198135
Printed all double excitations greater than 0.027253
*******************************************************************************
--------------------------
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= 1.339051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1592037642 4.3321547959
2 0.7743103058 21.0700552282
3 1.2110105844 32.9532742947
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.943806048709916
@@ 3 2 -198.328699507156642
@@ 3 3 -197.891999228522536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1570 %
Double Excitation Contribution : 9.8430 %
||T1||/||T2|| : 3.0265
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 | | 0.945756 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.279021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.189902
Printed all double excitations greater than 0.062747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9311 %
Double Excitation Contribution : 93.0689 %
||T1||/||T2|| : 0.2729
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 | | -0.072883 |
| 5 7 | 1 1 | 14 | | 0.248536 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.195264 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.929136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.052654
Printed all double excitations greater than 0.192944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0835 %
Double Excitation Contribution : 98.9165 %
||T1||/||T2|| : 0.1047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.060847 |
| 5 7 | 1 1 | 14 | | -0.051417 |
| 5 7 | 2 1 | 15 | | -0.046085 |
| 5 7 | 3 1 | 16 | | -0.041225 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.841523 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.479500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.020819
Printed all double excitations greater than 0.198914
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= 1.211011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159474 4.339495
2 0.778316 21.179061
3 1.214377 33.044888
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= 1.214377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159467 4.339322
2 0.778212 21.176232
3 1.214290 33.042524
Converged root to diff. 0.000087 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.888719376614546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2477 %
Double Excitation Contribution : 9.7523 %
||T1||/||T2|| : 3.0420
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 | | 0.946237 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.277485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.189998
Printed all double excitations greater than 0.062457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9275 %
Double Excitation Contribution : 93.0725 %
||T1||/||T2|| : 0.2728
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 | | -0.073136 |
| 5 7 | 1 1 | 14 | | 0.248237 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.196509 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.928726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.052640
Printed all double excitations greater than 0.192948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0922 %
Double Excitation Contribution : 98.9078 %
||T1||/||T2|| : 0.1051
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 | | 0.061343 |
| 5 7 | 1 1 | 14 | | -0.051748 |
| 5 7 | 2 1 | 15 | | -0.045794 |
| 5 7 | 3 1 | 16 | | -0.041380 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.840414 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.480910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.020902
Printed all double excitations greater than 0.198905
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= 0.778212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160322 4.362571
2 0.789932 21.495143
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= 0.789932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160299 4.361959
2 0.789652 21.487522
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= 0.789652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160300 4.361972
2 0.789659 21.487710
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.313350991971902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5082 %
Double Excitation Contribution : 9.4918 %
||T1||/||T2|| : 3.0879
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 | | 0.947615 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.273018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.190272
Printed all double excitations greater than 0.061618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9041 %
Double Excitation Contribution : 93.0959 %
||T1||/||T2|| : 0.2723
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 | | -0.073881 |
| 5 7 | 1 1 | 14 | | 0.247104 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.199827 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.927692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.052551
Printed all double excitations greater than 0.192972
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161368 4.391045
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161366 4.391003
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.941643406356661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7991 %
Double Excitation Contribution : 9.2009 %
||T1||/||T2|| : 3.1414
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 | | 0.949153 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.267953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.190577
Printed all double excitations greater than 0.060666
*******************************************************************************
--------------------------
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= 1.264731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1162132465 3.1623233009
2 0.7144527383 19.4412479620
3 1.1257366330 30.6328520384
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.986796566425625
@@ 3 2 -198.388557074621531
@@ 3 3 -197.977273179980813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0300 %
Double Excitation Contribution (+/-): 0.1452 % / 1.8248 %
||T1||/||T2|| : 7.0542
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 | | 0.984928 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.111517 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2582 %
Double Excitation Contribution (+/-): 1.4882 % / 84.2536 %
||T1||/||T2|| : 0.4078
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 | | -0.141753 |
| 5 7 | 1 1 | 14 | | 0.341255 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.894226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.075520
Printed all double excitations greater than 0.185194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8027 %
Double Excitation Contribution (+/-): 0.5503 % / 96.6470 %
||T1||/||T2|| : 0.1698
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 | | 0.072039 |
| 5 7 | 1 1 | 14 | | -0.094032 |
| 5 7 | 2 1 | 15 | | -0.073916 |
| 5 7 | 3 1 | 16 | | -0.077887 |
| 5 7 | 5 1 | 18 | | -0.036316 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.927294 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.269082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.033482
Printed all double excitations greater than 0.197177
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= 1.125737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116420 3.167949
2 0.718802 19.559593
3 1.130023 30.749488
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= 1.130023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116415 3.167804
2 0.718672 19.556052
3 1.129894 30.745969
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= 1.129894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116415 3.167806
2 0.718675 19.556154
3 1.129897 30.746072
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.973112427264624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0476 %
Double Excitation Contribution (+/-): 0.1451 % / 1.8073 %
||T1||/||T2|| : 7.0866
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 | | 0.985021 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.110821 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3024 %
Double Excitation Contribution (+/-): 1.4943 % / 84.2033 %
||T1||/||T2|| : 0.4085
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 | | -0.142440 |
| 5 7 | 1 1 | 14 | | 0.341261 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.893489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.075637
Printed all double excitations greater than 0.185146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8202 %
Double Excitation Contribution (+/-): 0.5567 % / 96.6230 %
||T1||/||T2|| : 0.1704
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 | | 0.073358 |
| 5 7 | 1 1 | 14 | | -0.094562 |
| 5 7 | 2 1 | 15 | | -0.072748 |
| 5 7 | 3 1 | 16 | | -0.078209 |
| 5 7 | 5 1 | 18 | | -0.036377 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.925734 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.273039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.033587
Printed all double excitations greater than 0.197160
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= 0.718675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116990 3.183451
2 0.729795 19.858742
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= 0.729795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116978 3.183126
2 0.729524 19.851364
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= 0.729524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116978 3.183130
2 0.729531 19.851539
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.373479173877826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0920 %
Double Excitation Contribution (+/-): 0.1447 % / 1.7633 %
||T1||/||T2|| : 7.1701
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 | | 0.985255 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.109055 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3825 %
Double Excitation Contribution (+/-): 1.5095 % / 84.1080 %
||T1||/||T2|| : 0.4099
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 | | -0.144232 |
| 5 7 | 1 1 | 14 | | 0.340767 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.891840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.075848
Printed all double excitations greater than 0.185059
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117734 3.203709
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117734 3.203708
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 -198.985275695566116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1432 %
Double Excitation Contribution (+/-): 0.1443 % / 1.7125 %
||T1||/||T2|| : 7.2703
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 | | 0.985528 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.106977 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198135
Printed all double excitations greater than 0.027253
*******************************************************************************
--------------------------
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= 1.506802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3081600762 8.3854622327
2 0.7366315095 20.0447630267
3 1.5010815432 40.8465066037
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.794849736692811
@@ 4 2 -198.366378303411409
@@ 4 3 -197.601928269685573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0274 %
Double Excitation Contribution : 99.9726 %
||T1||/||T2|| : 0.0165
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 | | -0.004446 |
| 3 2 | 1 1 | 3 | | -0.004446 |
| 6 7 | 1 1 | 10 | | 0.009587 |
| 6 7 | 2 1 | 11 | | 0.004694 |
| 7 6 | 1 1 | 8 | | 0.009587 |
| 7 6 | 2 1 | 9 | | 0.004694 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.901907 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.416032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.003309
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0591 %
Double Excitation Contribution : 99.9409 %
||T1||/||T2|| : 0.0243
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 | | 0.014340 |
| 2 3 | 2 1 | 6 | | 0.005610 |
| 3 2 | 1 1 | 3 | | 0.014340 |
| 3 2 | 2 1 | 4 | | 0.005610 |
| 6 7 | 1 1 | 10 | | 0.007191 |
| 7 6 | 1 1 | 8 | | 0.007191 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.411512 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.898270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.004861
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1811 %
Double Excitation Contribution : 4.8189 %
||T1||/||T2|| : 4.4443
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 | | -0.632652 |
| 3 2 | 1 1 | 3 | | 0.632652 |
| 6 7 | 1 1 | 10 | | -0.275049 |
| 7 6 | 1 1 | 8 | | 0.275049 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.055002 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.055002 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.118228 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.118228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195122
Printed all double excitations greater than 0.043904
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= 1.501082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308352 8.390691
2 0.737095 20.057370
3 1.501089 40.846722
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.601920344434177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0274 %
Double Excitation Contribution : 99.9726 %
||T1||/||T2|| : 0.0166
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 | | -0.004449 |
| 3 2 | 1 1 | 3 | | -0.004449 |
| 6 7 | 1 1 | 10 | | 0.009592 |
| 6 7 | 2 1 | 11 | | 0.004692 |
| 7 6 | 1 1 | 8 | | 0.009592 |
| 7 6 | 2 1 | 9 | | 0.004692 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.901791 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.416281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.003310
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0592 %
Double Excitation Contribution : 99.9408 %
||T1||/||T2|| : 0.0243
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 | | 0.014361 |
| 2 3 | 2 1 | 6 | | 0.005610 |
| 3 2 | 1 1 | 3 | | 0.014361 |
| 3 2 | 2 1 | 4 | | 0.005610 |
| 6 7 | 1 1 | 10 | | 0.007201 |
| 7 6 | 1 1 | 8 | | 0.007201 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.411746 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.898140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.004867
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1829 %
Double Excitation Contribution : 4.8171 %
||T1||/||T2|| : 4.4451
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 | | -0.632667 |
| 3 2 | 1 1 | 3 | | 0.632667 |
| 6 7 | 1 1 | 10 | | -0.275031 |
| 7 6 | 1 1 | 8 | | 0.275031 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.055002 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.055002 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.118194 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.118194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195123
Printed all double excitations greater than 0.043896
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= 0.737095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329270 8.959901
2 0.784987 21.360576
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= 0.784987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328179 8.930206
2 0.782614 21.296000
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= 0.782614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328234 8.931695
2 0.782733 21.299253
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= 0.782733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328231 8.931620
2 0.782727 21.299089
Converged root to diff. 0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.320282671687465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0289 %
Double Excitation Contribution : 99.9711 %
||T1||/||T2|| : 0.0170
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 | | -0.004696 |
| 3 2 | 1 1 | 3 | | -0.004696 |
| 6 7 | 1 1 | 10 | | 0.009869 |
| 6 7 | 2 1 | 11 | | 0.004646 |
| 7 6 | 1 1 | 8 | | 0.009869 |
| 7 6 | 2 1 | 9 | | 0.004646 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.891218 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.438216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.003401
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0761 %
Double Excitation Contribution : 99.9239 %
||T1||/||T2|| : 0.0276
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 | | 0.016247 |
| 2 3 | 2 1 | 6 | | 0.005677 |
| 3 2 | 1 1 | 3 | | 0.016247 |
| 3 2 | 2 1 | 4 | | 0.005677 |
| 6 7 | 1 1 | 10 | | 0.008791 |
| 7 6 | 1 1 | 8 | | 0.008791 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.431668 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.885983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.005519
Printed all double excitations greater than 0.199924
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337728 9.190058
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337548 9.185147
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337551 9.185241
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.765458403030578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0296 %
Double Excitation Contribution : 99.9704 %
||T1||/||T2|| : 0.0172
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 | | -0.004804 |
| 3 2 | 1 1 | 3 | | -0.004804 |
| 6 7 | 1 1 | 10 | | 0.009994 |
| 6 7 | 2 1 | 11 | | 0.004630 |
| 7 6 | 1 1 | 8 | | 0.009994 |
| 7 6 | 2 1 | 9 | | 0.004630 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.887134 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.446336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.003442
Printed all double excitations greater than 0.199970
*******************************************************************************
--------------------------
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= 1.448802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2894907343 7.8774435965
2 0.6612731798 17.9941585645
3 1.4425999400 39.2551412286
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.813519078622932
@@ 4 2 -198.441736633086833
@@ 4 3 -197.660409872932661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1061 %
Double Excitation Contribution (+/-): 0.0467 % / 99.8472 %
||T1||/||T2|| : 0.0326
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 | | 0.006942 |
| 3 2 | 1 1 | 3 | | -0.006942 |
| 6 7 | 1 1 | 10 | | -0.019491 |
| 6 7 | 2 1 | 11 | | -0.009736 |
| 7 6 | 1 1 | 8 | | 0.019491 |
| 7 6 | 2 1 | 9 | | 0.009736 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.934712 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.333114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.006514
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2046 %
Double Excitation Contribution (+/-): 0.0658 % / 99.7296 %
||T1||/||T2|| : 0.0453
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 | | -0.027559 |
| 2 3 | 2 1 | 6 | | -0.011217 |
| 3 2 | 1 1 | 3 | | 0.027559 |
| 3 2 | 2 1 | 4 | | 0.011217 |
| 6 7 | 1 1 | 10 | | -0.010999 |
| 7 6 | 1 1 | 8 | | 0.010999 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.328118 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.931495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009046
Printed all double excitations greater than 0.199795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6846 %
Double Excitation Contribution (+/-): 0.1666 % / 1.1488 %
||T1||/||T2|| : 8.6616
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 | | 0.601971 |
| 3 2 | 1 1 | 3 | | 0.601971 |
| 6 7 | 1 1 | 10 | | 0.361820 |
| 7 6 | 1 1 | 8 | | 0.361820 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.024158 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.043543 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.024158 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.043543 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.044829 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.044829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022938
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= 1.442600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289729 7.883918
2 0.661746 18.007032
3 1.442602 39.255208
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.660407420442027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1061 %
Double Excitation Contribution (+/-): 0.0467 % / 99.8472 %
||T1||/||T2|| : 0.0326
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 | | 0.006949 |
| 3 2 | 1 1 | 3 | | -0.006949 |
| 6 7 | 1 1 | 10 | | -0.019497 |
| 6 7 | 2 1 | 11 | | -0.009736 |
| 7 6 | 1 1 | 8 | | 0.019497 |
| 7 6 | 2 1 | 9 | | 0.009736 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.934566 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.333519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.006516
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2050 %
Double Excitation Contribution (+/-): 0.0658 % / 99.7292 %
||T1||/||T2|| : 0.0453
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 | | -0.027588 |
| 2 3 | 2 1 | 6 | | -0.011218 |
| 3 2 | 1 1 | 3 | | 0.027588 |
| 3 2 | 2 1 | 4 | | 0.011218 |
| 6 7 | 1 1 | 10 | | -0.011023 |
| 7 6 | 1 1 | 8 | | 0.011023 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.328506 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.931333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009056
Printed all double excitations greater than 0.199795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6846 %
Double Excitation Contribution (+/-): 0.1666 % / 1.1488 %
||T1||/||T2|| : 8.6616
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 | | 0.601971 |
| 3 2 | 1 1 | 3 | | 0.601971 |
| 6 7 | 1 1 | 10 | | 0.361820 |
| 7 6 | 1 1 | 8 | | 0.361820 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.024158 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.043543 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.024158 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.043543 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.044829 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.044829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022938
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= 0.661746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313473 8.530021
2 0.708208 19.271315
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= 0.708208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312324 8.498772
2 0.706012 19.211553
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= 0.706012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312379 8.500265
2 0.706117 19.214410
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= 0.706117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312376 8.500194
2 0.706112 19.214274
Converged root to diff. 0.000005 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.396898226735800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1130 %
Double Excitation Contribution (+/-): 0.0461 % / 99.8410 %
||T1||/||T2|| : 0.0336
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 | | 0.007461 |
| 3 2 | 1 1 | 3 | | -0.007461 |
| 6 7 | 1 1 | 10 | | -0.020174 |
| 6 7 | 2 1 | 11 | | -0.009629 |
| 7 6 | 1 1 | 8 | | 0.020174 |
| 7 6 | 2 1 | 9 | | 0.009629 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.921636 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.367211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.006722
Printed all double excitations greater than 0.199887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2621 %
Double Excitation Contribution (+/-): 0.0661 % / 99.6717 %
||T1||/||T2|| : 0.0513
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 | | -0.030991 |
| 2 3 | 2 1 | 6 | | -0.011336 |
| 3 2 | 1 1 | 3 | | 0.030991 |
| 3 2 | 2 1 | 4 | | 0.011336 |
| 6 7 | 1 1 | 10 | | -0.014196 |
| 7 6 | 1 1 | 8 | | 0.014196 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.360117 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.916730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.010240
Printed all double excitations greater than 0.199738
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321362 8.744701
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321173 8.739571
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321177 8.739678
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.781832528705337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1155 %
Double Excitation Contribution (+/-): 0.0458 % / 99.8387 %
||T1||/||T2|| : 0.0340
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 | | 0.007645 |
| 3 2 | 1 1 | 3 | | -0.007645 |
| 6 7 | 1 1 | 10 | | -0.020417 |
| 6 7 | 2 1 | 11 | | -0.009593 |
| 7 6 | 1 1 | 8 | | 0.020417 |
| 7 6 | 2 1 | 9 | | 0.009593 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.917219 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.377949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.006797
Printed all double excitations greater than 0.199884
*******************************************************************************
--------------------------
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= 0.960117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5689492455 15.4818965141
2 0.7225970023 19.6628646587
3 0.7819853229 21.2789030678
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.534060567475365
@@ 5 2 -198.380412810626950
@@ 5 3 -198.321024490036478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4993 %
Double Excitation Contribution : 6.5007 %
||T1||/||T2|| : 3.7925
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 | | 0.941619 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.061877 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.144085 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.108056 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.108056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193390
Printed all double excitations greater than 0.050993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0717 %
Double Excitation Contribution : 99.9283 %
||T1||/||T2|| : 0.0268
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 | | 0.014466 |
| 3 7 | 1 1 | 24 | | -0.014466 |
| 6 2 | 1 1 | 13 | | 0.010478 |
| 7 3 | 1 1 | 15 | | -0.010478 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696602 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.005354
Printed all double excitations greater than 0.199928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5708 %
Double Excitation Contribution : 95.4292 %
||T1||/||T2|| : 0.2189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.176119 |
| 5 1 | 1 2 | 7 | | -0.118118 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.668385 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.668385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.042759
Printed all double excitations greater than 0.195376
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= 0.781985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570558 15.525675
2 0.732769 19.939653
3 0.790878 21.520890
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= 0.790878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570483 15.523641
2 0.732287 19.926538
3 0.790457 21.509428
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= 0.790457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570487 15.523735
2 0.732310 19.927163
3 0.790477 21.509975
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.312532770380017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6002 %
Double Excitation Contribution : 6.3998 %
||T1||/||T2|| : 3.8243
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 | | 0.941858 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.062353 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.144558 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.105184 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.105184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.193494
Printed all double excitations greater than 0.050596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0755 %
Double Excitation Contribution : 99.9245 %
||T1||/||T2|| : 0.0275
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 | | 0.014936 |
| 3 7 | 1 1 | 24 | | -0.014936 |
| 6 2 | 1 1 | 13 | | 0.010720 |
| 7 3 | 1 1 | 15 | | -0.010720 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696226 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.005495
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5390 %
Double Excitation Contribution : 95.4610 %
||T1||/||T2|| : 0.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.178953 |
| 5 1 | 1 2 | 7 | | -0.112242 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.668205 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.668205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.042610
Printed all double excitations greater than 0.195408
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.732310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570975 15.537019
2 0.735416 20.011695
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.735416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570950 15.536346
2 0.735253 20.007253
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.735253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570952 15.536382
2 0.735262 20.007487
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.367748156722655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6303 %
Double Excitation Contribution : 6.3697 %
||T1||/||T2|| : 3.8340
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 | | 0.941923 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.062496 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.144693 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.104310 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.104310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.193526
Printed all double excitations greater than 0.050476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0767 %
Double Excitation Contribution : 99.9233 %
||T1||/||T2|| : 0.0277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.015076 |
| 3 7 | 1 1 | 24 | | -0.015076 |
| 6 2 | 1 1 | 13 | | 0.010787 |
| 7 3 | 1 1 | 15 | | -0.010787 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696112 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.005537
Printed all double excitations greater than 0.199923
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572237 15.571357
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.572237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572228 15.571105
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.530782202402293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7059 %
Double Excitation Contribution : 6.2941 %
||T1||/||T2|| : 3.8585
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 | | 0.942082 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.062870 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.145026 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.102094 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.102094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.193604
Printed all double excitations greater than 0.050176
*******************************************************************************
--------------------------
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= 1.110030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2421865220 6.5902305012
2 0.3705873356 10.0841943736
3 1.1034435547 30.0262265202
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.860823290907746
@@ 5 2 -198.732422477286605
@@ 5 3 -197.999566258257431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5176 %
Double Excitation Contribution (+/-): 0.0930 % / 0.3894 %
||T1||/||T2|| : 14.3624
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 | | 0.991395 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.004169 |
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.012485 |
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012617 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006875 |
| 5 1 1 1 | 5 2 1 1 | 5 2 | (-) 30 | -0.002977 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 55 | 0.005180 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.011736 |
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.010060 |
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.003501 |
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 156 | -0.003946 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.003501 |
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 158 | -0.003946 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013688 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.005776 |
| 5 1 1 1 | 1 3 1 2 | 1 8 | (-) 176 | -0.003116 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | 0.007601 |
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.007601 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.003588 |
| 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 184 | 0.004770 |
| 5 1 1 1 | 4 3 2 2 | 10 8 | (+) 185 | 0.002806 |
| 5 1 1 1 | 4 3 2 2 | 10 8 | (-) 185 | -0.003693 |
| 5 1 1 1 | 3 4 1 2 | 3 9 | (-) 203 | 0.002830 |
| 5 1 1 1 | 5 4 1 2 | 5 9 | (-) 205 | 0.002830 |
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013750 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006875 |
| 6 1 2 1 | 2 2 1 1 | 14 2 | (-) 39 | -0.003100 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | -0.006845 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.008155 |
| 6 1 2 1 | 1 4 1 2 | 13 9 | (-) 213 | 0.003314 |
| 7 1 3 1 | 1 1 1 1 | 15 1 | (-) 15 | -0.007504 |
| 7 1 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003712 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.003724 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005612 |
| 7 1 3 1 | 2 2 1 2 | 16 7 | (-) 166 | -0.003529 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.006845 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.008155 |
| 7 1 3 1 | 1 4 1 2 | 15 9 | (-) 215 | 0.003314 |
| 1 1 5 1 | 5 1 1 2 | 21 6 | (+) 146 | 0.002809 |
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | 0.003929 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.003724 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005612 |
| 1 1 5 1 | 2 2 1 2 | 18 7 | (-) 168 | -0.003529 |
| 1 1 5 1 | 3 2 1 2 | 19 7 | (-) 169 | 0.004455 |
| 1 1 5 1 | 4 2 1 2 | 20 7 | (+) 170 | 0.002859 |
| 1 1 5 1 | 3 3 1 2 | 19 8 | (-) 194 | -0.003365 |
| 2 1 6 1 | 1 1 1 1 | 22 1 | (+) 22 | 0.003674 |
| 2 1 6 1 | 1 1 1 1 | 22 1 | (-) 22 | -0.006725 |
| 2 1 6 1 | 1 1 1 2 | 22 6 | (+) 147 | 0.003749 |
| 3 1 7 1 | 1 1 1 1 | 24 1 | (+) 24 | 0.003674 |
| 3 1 7 1 | 1 1 1 1 | 24 1 | (-) 24 | -0.006725 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.004779 |
| 3 1 7 1 | 2 2 1 2 | 25 7 | (-) 175 | -0.003000 |
| 5 2 1 2 | 5 1 1 1 | 5 11 | (-) 255 | 0.010100 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 262 | -0.003139 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 264 | -0.003139 |
| 1 2 5 2 | 4 2 1 1 | 20 12 | (+) 295 | -0.005852 |
| 1 2 5 2 | 4 2 1 1 | 20 12 | (-) 295 | -0.007681 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 327 | 0.005425 |
| 1 3 5 3 | 4 1 1 1 | 20 13 | (+) 320 | 0.003199 |
| 1 3 5 3 | 2 2 1 1 | 18 14 | (+) 343 | -0.005852 |
| 1 3 5 3 | 2 2 1 1 | 18 14 | (-) 343 | -0.007681 |
| 6 5 2 5 | 2 3 1 1 | 14 17 | (+) 414 | 0.003935 |
| 7 5 3 5 | 1 2 1 1 | 15 16 | (-) 390 | -0.003740 |
| 7 5 3 5 | 2 2 1 1 | 16 16 | (-) 391 | -0.004763 |
| 7 5 3 5 | 1 3 1 1 | 15 17 | (-) 415 | 0.005051 |
| 1 5 5 5 | 2 1 1 1 | 18 15 | (+) 368 | 0.003199 |
| 3 5 7 5 | 2 1 1 1 | 25 15 | (-) 375 | 0.005425 |
| 3 5 7 5 | 1 2 1 1 | 24 16 | (-) 399 | -0.005153 |
| 5 6 1 6 | 4 1 2 1 | 10 21 | (+) 510 | -0.002854 |
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003448 |
| 5 6 1 6 | 5 1 2 1 | 11 21 | (+) 511 | -0.007688 |
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | -0.009825 |
| 5 6 1 6 | 6 1 2 1 | 12 21 | (-) 512 | -0.002864 |
| 5 6 1 6 | 5 2 2 1 | 11 22 | (+) 536 | 0.003768 |
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | -0.007136 |
| 1 6 5 6 | 2 2 1 1 | 18 22 | (-) 543 | 0.007362 |
| 5 7 1 7 | 2 1 2 1 | 8 23 | (+) 558 | -0.002854 |
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003448 |
| 5 7 1 7 | 3 1 2 1 | 9 23 | (+) 559 | -0.007688 |
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.009825 |
| 5 7 1 7 | 4 1 2 1 | 10 23 | (-) 560 | -0.002864 |
| 5 7 1 7 | 3 2 2 1 | 9 24 | (+) 584 | 0.003768 |
| 7 7 3 7 | 2 2 1 1 | 16 24 | (-) 591 | 0.007362 |
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | -0.007136 |
| 5 2 2 1 | 4 2 1 2 | 8 4 | (-) 665 | -0.002998 |
| 5 2 2 1 | 6 2 1 2 | 10 4 | (-) 667 | 0.002998 |
| 2 2 5 1 | 2 1 1 2 | 13 3 | (-) 651 | -0.007408 |
| 1 2 6 1 | 3 2 1 2 | 16 4 | (-) 673 | 0.003072 |
| 4 2 7 1 | 1 2 1 2 | 19 4 | (-) 676 | 0.003072 |
| 6 1 1 2 | 2 1 1 1 | 2 5 | (+) 678 | -0.003669 |
| 6 1 1 2 | 2 1 1 1 | 2 5 | (-) 678 | -0.003494 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (-) 679 | 0.008076 |
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.006104 |
| 6 1 1 2 | 2 5 2 1 | 4 9 | (+) 756 | 0.003192 |
| 2 1 5 2 | 1 1 1 1 | 12 5 | (-) 688 | -0.003629 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.013309 |
| 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | 0.003345 |
| 2 6 5 5 | 2 2 1 1 | 13 12 | (+) 822 | 0.005198 |
| 2 5 5 6 | 2 1 1 1 | 13 13 | (+) 841 | -0.003507 |
| 2 5 5 6 | 2 1 1 1 | 13 13 | (-) 841 | 0.003628 |
| 8 3 2 1 | 1 2 1 2 | 5 4 | (-) 1023 | 0.002998 |
| 5 3 3 1 | 4 2 1 2 | 9 4 | (-) 1027 | 0.002998 |
| 3 3 5 1 | 2 2 1 2 | 13 4 | (-) 1031 | 0.003072 |
| 4 3 6 1 | 1 1 1 2 | 14 3 | (-) 1013 | -0.007408 |
| 1 3 7 1 | 3 2 1 2 | 17 4 | (-) 1035 | -0.003072 |
| 7 1 1 3 | 2 1 1 1 | 2 6 | (+) 1058 | -0.003669 |
| 7 1 1 3 | 2 1 1 1 | 2 6 | (-) 1058 | -0.003494 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (-) 1059 | 0.008076 |
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.006104 |
| 7 1 1 3 | 2 5 2 1 | 4 10 | (+) 1136 | 0.003192 |
| 3 1 5 3 | 1 1 1 1 | 12 6 | (-) 1068 | -0.003629 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.013309 |
| 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.003345 |
| 4 7 6 5 | 1 2 1 1 | 14 12 | (+) 1184 | 0.005198 |
| 4 8 6 6 | 1 1 1 1 | 14 13 | (+) 1203 | -0.003507 |
| 4 8 6 6 | 1 1 1 1 | 14 13 | (-) 1203 | 0.003628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.002778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6759 %
Double Excitation Contribution (+/-): 0.0454 % / 99.2787 %
||T1||/||T2|| : 0.0825
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 | | 0.017724 |
| 3 7 | 1 1 | 24 | | 0.017724 |
| 5 1 | 1 1 | 1 | | 0.016943 |
| 5 1 | 1 2 | 7 | | 0.072145 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700362 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.016442
Printed all double excitations greater than 0.199323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0703 %
Double Excitation Contribution (+/-): 0.1136 % / 3.8161 %
||T1||/||T2|| : 4.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.963709 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.168959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196031
Printed all double excitations greater than 0.039647
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= 1.103444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242195 6.590471
2 0.370729 10.088041
3 1.103458 30.026624
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.999551665889442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5176 %
Double Excitation Contribution (+/-): 0.0930 % / 0.3893 %
||T1||/||T2|| : 14.3636
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 | | 0.991395 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.004170 |
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.012485 |
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012617 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006875 |
| 5 1 1 1 | 5 2 1 1 | 5 2 | (-) 30 | -0.002977 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 55 | 0.005180 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.011737 |
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.010060 |
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.003501 |
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 156 | -0.003946 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.003501 |
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 158 | -0.003946 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013687 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.005776 |
| 5 1 1 1 | 1 3 1 2 | 1 8 | (-) 176 | -0.003116 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | 0.007601 |
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.007601 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.003588 |
| 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 184 | 0.004770 |
| 5 1 1 1 | 4 3 2 2 | 10 8 | (+) 185 | 0.002806 |
| 5 1 1 1 | 4 3 2 2 | 10 8 | (-) 185 | -0.003693 |
| 5 1 1 1 | 3 4 1 2 | 3 9 | (-) 203 | 0.002830 |
| 5 1 1 1 | 5 4 1 2 | 5 9 | (-) 205 | 0.002830 |
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013750 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006875 |
| 6 1 2 1 | 2 2 1 1 | 14 2 | (-) 39 | -0.003100 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | -0.006845 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.008155 |
| 6 1 2 1 | 1 4 1 2 | 13 9 | (-) 213 | 0.003314 |
| 7 1 3 1 | 1 1 1 1 | 15 1 | (-) 15 | -0.007505 |
| 7 1 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003712 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.003724 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005612 |
| 7 1 3 1 | 2 2 1 2 | 16 7 | (-) 166 | -0.003529 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.006845 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.008155 |
| 7 1 3 1 | 1 4 1 2 | 15 9 | (-) 215 | 0.003314 |
| 1 1 5 1 | 5 1 1 2 | 21 6 | (+) 146 | 0.002809 |
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | 0.003929 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.003724 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005612 |
| 1 1 5 1 | 2 2 1 2 | 18 7 | (-) 168 | -0.003529 |
| 1 1 5 1 | 3 2 1 2 | 19 7 | (-) 169 | 0.004455 |
| 1 1 5 1 | 4 2 1 2 | 20 7 | (+) 170 | 0.002859 |
| 1 1 5 1 | 3 3 1 2 | 19 8 | (-) 194 | -0.003365 |
| 2 1 6 1 | 1 1 1 1 | 22 1 | (+) 22 | 0.003674 |
| 2 1 6 1 | 1 1 1 1 | 22 1 | (-) 22 | -0.006724 |
| 2 1 6 1 | 1 1 1 2 | 22 6 | (+) 147 | 0.003749 |
| 3 1 7 1 | 1 1 1 1 | 24 1 | (+) 24 | 0.003674 |
| 3 1 7 1 | 1 1 1 1 | 24 1 | (-) 24 | -0.006724 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.004779 |
| 3 1 7 1 | 2 2 1 2 | 25 7 | (-) 175 | -0.003000 |
| 5 2 1 2 | 5 1 1 1 | 5 11 | (-) 255 | 0.010100 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 262 | -0.003139 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 264 | -0.003139 |
| 1 2 5 2 | 4 2 1 1 | 20 12 | (+) 295 | -0.005852 |
| 1 2 5 2 | 4 2 1 1 | 20 12 | (-) 295 | -0.007680 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 327 | 0.005425 |
| 1 3 5 3 | 4 1 1 1 | 20 13 | (+) 320 | 0.003199 |
| 1 3 5 3 | 2 2 1 1 | 18 14 | (+) 343 | -0.005852 |
| 1 3 5 3 | 2 2 1 1 | 18 14 | (-) 343 | -0.007680 |
| 6 5 2 5 | 2 3 1 1 | 14 17 | (+) 414 | 0.003935 |
| 7 5 3 5 | 1 2 1 1 | 15 16 | (-) 390 | -0.003740 |
| 7 5 3 5 | 2 2 1 1 | 16 16 | (-) 391 | -0.004763 |
| 7 5 3 5 | 1 3 1 1 | 15 17 | (-) 415 | 0.005051 |
| 1 5 5 5 | 2 1 1 1 | 18 15 | (+) 368 | 0.003199 |
| 3 5 7 5 | 2 1 1 1 | 25 15 | (-) 375 | 0.005425 |
| 3 5 7 5 | 1 2 1 1 | 24 16 | (-) 399 | -0.005153 |
| 5 6 1 6 | 4 1 2 1 | 10 21 | (+) 510 | -0.002854 |
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003448 |
| 5 6 1 6 | 5 1 2 1 | 11 21 | (+) 511 | -0.007688 |
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | -0.009825 |
| 5 6 1 6 | 6 1 2 1 | 12 21 | (-) 512 | -0.002864 |
| 5 6 1 6 | 5 2 2 1 | 11 22 | (+) 536 | 0.003768 |
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | -0.007136 |
| 1 6 5 6 | 2 2 1 1 | 18 22 | (-) 543 | 0.007361 |
| 5 7 1 7 | 2 1 2 1 | 8 23 | (+) 558 | -0.002854 |
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003448 |
| 5 7 1 7 | 3 1 2 1 | 9 23 | (+) 559 | -0.007688 |
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.009825 |
| 5 7 1 7 | 4 1 2 1 | 10 23 | (-) 560 | -0.002864 |
| 5 7 1 7 | 3 2 2 1 | 9 24 | (+) 584 | 0.003768 |
| 7 7 3 7 | 2 2 1 1 | 16 24 | (-) 591 | 0.007361 |
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | -0.007136 |
| 5 2 2 1 | 4 2 1 2 | 8 4 | (-) 665 | -0.002998 |
| 5 2 2 1 | 6 2 1 2 | 10 4 | (-) 667 | 0.002998 |
| 2 2 5 1 | 2 1 1 2 | 13 3 | (-) 651 | -0.007408 |
| 1 2 6 1 | 3 2 1 2 | 16 4 | (-) 673 | 0.003072 |
| 4 2 7 1 | 1 2 1 2 | 19 4 | (-) 676 | 0.003072 |
| 6 1 1 2 | 2 1 1 1 | 2 5 | (+) 678 | -0.003668 |
| 6 1 1 2 | 2 1 1 1 | 2 5 | (-) 678 | -0.003494 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (-) 679 | 0.008077 |
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.006104 |
| 6 1 1 2 | 2 5 2 1 | 4 9 | (+) 756 | 0.003192 |
| 2 1 5 2 | 1 1 1 1 | 12 5 | (-) 688 | -0.003629 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.013294 |
| 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | 0.003345 |
| 2 6 5 5 | 2 2 1 1 | 13 12 | (+) 822 | 0.005198 |
| 2 5 5 6 | 2 1 1 1 | 13 13 | (+) 841 | -0.003507 |
| 2 5 5 6 | 2 1 1 1 | 13 13 | (-) 841 | 0.003628 |
| 8 3 2 1 | 1 2 1 2 | 5 4 | (-) 1023 | 0.002998 |
| 5 3 3 1 | 4 2 1 2 | 9 4 | (-) 1027 | 0.002998 |
| 3 3 5 1 | 2 2 1 2 | 13 4 | (-) 1031 | 0.003072 |
| 4 3 6 1 | 1 1 1 2 | 14 3 | (-) 1013 | -0.007408 |
| 1 3 7 1 | 3 2 1 2 | 17 4 | (-) 1035 | -0.003072 |
| 7 1 1 3 | 2 1 1 1 | 2 6 | (+) 1058 | -0.003668 |
| 7 1 1 3 | 2 1 1 1 | 2 6 | (-) 1058 | -0.003494 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (-) 1059 | 0.008077 |
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.006104 |
| 7 1 1 3 | 2 5 2 1 | 4 10 | (+) 1136 | 0.003192 |
| 3 1 5 3 | 1 1 1 1 | 12 6 | (-) 1068 | -0.003629 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.013294 |
| 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.003345 |
| 4 7 6 5 | 1 2 1 1 | 14 12 | (+) 1184 | 0.005198 |
| 4 8 6 6 | 1 1 1 1 | 14 13 | (+) 1203 | -0.003507 |
| 4 8 6 6 | 1 1 1 1 | 14 13 | (-) 1203 | 0.003628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.002778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6748 %
Double Excitation Contribution (+/-): 0.0454 % / 99.2798 %
||T1||/||T2|| : 0.0824
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 | | 0.017725 |
| 3 7 | 1 1 | 24 | | 0.017725 |
| 5 1 | 1 1 | 1 | | 0.016953 |
| 5 1 | 1 2 | 7 | | 0.072074 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700366 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.016430
Printed all double excitations greater than 0.199324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0714 %
Double Excitation Contribution (+/-): 0.1136 % / 3.8150 %
||T1||/||T2|| : 4.9451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.963716 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.168934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196032
Printed all double excitations greater than 0.039642
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243116 6.615511
2 0.384448 10.461364
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243102 6.615153
2 0.384224 10.455256
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243103 6.615159
2 0.384227 10.455356
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.718782523856191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5262 %
Double Excitation Contribution (+/-): 0.0928 % / 0.3810 %
||T1||/||T2|| : 14.4933
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 | | 0.991429 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.004163 |
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.012411 |
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012592 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006882 |
| 5 1 1 1 | 5 2 1 1 | 5 2 | (-) 30 | -0.002969 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 55 | 0.005199 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.011663 |
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.010043 |
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.003442 |
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 156 | -0.003947 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.003442 |
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 158 | -0.003947 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013512 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.005723 |
| 5 1 1 1 | 1 3 1 2 | 1 8 | (-) 176 | -0.003118 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | 0.007590 |
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.007590 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.003584 |
| 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 184 | 0.004753 |
| 5 1 1 1 | 4 3 2 2 | 10 8 | (+) 185 | 0.002802 |
| 5 1 1 1 | 4 3 2 2 | 10 8 | (-) 185 | -0.003694 |
| 5 1 1 1 | 3 4 1 2 | 3 9 | (-) 203 | 0.002828 |
| 5 1 1 1 | 5 4 1 2 | 5 9 | (-) 205 | 0.002828 |
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013705 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006882 |
| 6 1 2 1 | 2 2 1 1 | 14 2 | (-) 39 | -0.003086 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | -0.006825 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.008134 |
| 6 1 2 1 | 1 4 1 2 | 13 9 | (-) 213 | 0.003311 |
| 7 1 3 1 | 1 1 1 1 | 15 1 | (-) 15 | -0.007453 |
| 7 1 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003696 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.003713 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005607 |
| 7 1 3 1 | 2 2 1 2 | 16 7 | (-) 166 | -0.003514 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.006825 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.008134 |
| 7 1 3 1 | 1 4 1 2 | 15 9 | (-) 215 | 0.003311 |
| 1 1 5 1 | 5 1 1 2 | 21 6 | (+) 146 | 0.002833 |
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | 0.003893 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.003713 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005607 |
| 1 1 5 1 | 2 2 1 2 | 18 7 | (-) 168 | -0.003514 |
| 1 1 5 1 | 3 2 1 2 | 19 7 | (-) 169 | 0.004451 |
| 1 1 5 1 | 4 2 1 2 | 20 7 | (+) 170 | 0.002872 |
| 1 1 5 1 | 3 3 1 2 | 19 8 | (-) 194 | -0.003365 |
| 2 1 6 1 | 1 1 1 1 | 22 1 | (+) 22 | 0.003681 |
| 2 1 6 1 | 1 1 1 1 | 22 1 | (-) 22 | -0.006707 |
| 2 1 6 1 | 1 1 1 2 | 22 6 | (+) 147 | 0.003747 |
| 3 1 7 1 | 1 1 1 1 | 24 1 | (+) 24 | 0.003681 |
| 3 1 7 1 | 1 1 1 1 | 24 1 | (-) 24 | -0.006707 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.004768 |
| 3 1 7 1 | 2 2 1 2 | 25 7 | (-) 175 | -0.003014 |
| 5 2 1 2 | 5 1 1 1 | 5 11 | (-) 255 | 0.010084 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 262 | -0.003138 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 264 | -0.003138 |
| 1 2 5 2 | 4 2 1 1 | 20 12 | (+) 295 | -0.005860 |
| 1 2 5 2 | 4 2 1 1 | 20 12 | (-) 295 | -0.007713 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 327 | 0.005443 |
| 1 3 5 3 | 4 1 1 1 | 20 13 | (+) 320 | 0.003200 |
| 1 3 5 3 | 2 2 1 1 | 18 14 | (+) 343 | -0.005860 |
| 1 3 5 3 | 2 2 1 1 | 18 14 | (-) 343 | -0.007713 |
| 6 5 2 5 | 2 3 1 1 | 14 17 | (+) 414 | 0.003925 |
| 7 5 3 5 | 1 2 1 1 | 15 16 | (-) 390 | -0.003740 |
| 7 5 3 5 | 2 2 1 1 | 16 16 | (-) 391 | -0.004772 |
| 7 5 3 5 | 1 3 1 1 | 15 17 | (-) 415 | 0.005067 |
| 1 5 5 5 | 2 1 1 1 | 18 15 | (+) 368 | 0.003200 |
| 3 5 7 5 | 2 1 1 1 | 25 15 | (-) 375 | 0.005443 |
| 3 5 7 5 | 1 2 1 1 | 24 16 | (-) 399 | -0.005160 |
| 5 6 1 6 | 4 1 2 1 | 10 21 | (+) 510 | -0.002849 |
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003452 |
| 5 6 1 6 | 5 1 2 1 | 11 21 | (+) 511 | -0.007679 |
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | -0.009845 |
| 5 6 1 6 | 6 1 2 1 | 12 21 | (-) 512 | -0.002875 |
| 5 6 1 6 | 5 2 2 1 | 11 22 | (+) 536 | 0.003765 |
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | -0.007106 |
| 1 6 5 6 | 2 2 1 1 | 18 22 | (-) 543 | 0.007338 |
| 5 7 1 7 | 2 1 2 1 | 8 23 | (+) 558 | -0.002849 |
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003452 |
| 5 7 1 7 | 3 1 2 1 | 9 23 | (+) 559 | -0.007679 |
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.009845 |
| 5 7 1 7 | 4 1 2 1 | 10 23 | (-) 560 | -0.002875 |
| 5 7 1 7 | 3 2 2 1 | 9 24 | (+) 584 | 0.003765 |
| 7 7 3 7 | 2 2 1 1 | 16 24 | (-) 591 | 0.007338 |
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | -0.007106 |
| 5 2 2 1 | 4 2 1 2 | 8 4 | (-) 665 | -0.002998 |
| 5 2 2 1 | 6 2 1 2 | 10 4 | (-) 667 | 0.002998 |
| 2 2 5 1 | 2 1 1 2 | 13 3 | (-) 651 | -0.007371 |
| 1 2 6 1 | 3 2 1 2 | 16 4 | (-) 673 | 0.003071 |
| 4 2 7 1 | 1 2 1 2 | 19 4 | (-) 676 | 0.003071 |
| 6 1 1 2 | 2 1 1 1 | 2 5 | (+) 678 | -0.003655 |
| 6 1 1 2 | 2 1 1 1 | 2 5 | (-) 678 | -0.003485 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (-) 679 | 0.008028 |
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.006097 |
| 6 1 1 2 | 2 5 2 1 | 4 9 | (+) 756 | 0.003192 |
| 2 1 5 2 | 1 1 1 1 | 12 5 | (-) 688 | -0.003620 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.012033 |
| 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | 0.003199 |
| 2 6 5 5 | 2 2 1 1 | 13 12 | (+) 822 | 0.005153 |
| 6 5 1 6 | 2 5 2 1 | 4 17 | (-) 908 | 0.002761 |
| 2 5 5 6 | 2 1 1 1 | 13 13 | (+) 841 | -0.003511 |
| 2 5 5 6 | 2 1 1 1 | 13 13 | (-) 841 | 0.003629 |
| 6 8 1 7 | 2 1 2 1 | 4 19 | (-) 946 | -0.002761 |
| 8 3 2 1 | 1 2 1 2 | 5 4 | (-) 1023 | 0.002998 |
| 5 3 3 1 | 4 2 1 2 | 9 4 | (-) 1027 | 0.002998 |
| 3 3 5 1 | 2 2 1 2 | 13 4 | (-) 1031 | 0.003071 |
| 4 3 6 1 | 1 1 1 2 | 14 3 | (-) 1013 | -0.007371 |
| 1 3 7 1 | 3 2 1 2 | 17 4 | (-) 1035 | -0.003071 |
| 7 1 1 3 | 2 1 1 1 | 2 6 | (+) 1058 | -0.003655 |
| 7 1 1 3 | 2 1 1 1 | 2 6 | (-) 1058 | -0.003485 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (-) 1059 | 0.008028 |
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.006097 |
| 7 1 1 3 | 2 5 2 1 | 4 10 | (+) 1136 | 0.003192 |
| 3 1 5 3 | 1 1 1 1 | 12 6 | (-) 1068 | -0.003620 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.012033 |
| 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.003199 |
| 4 7 6 5 | 1 2 1 1 | 14 12 | (+) 1184 | 0.005153 |
| 4 8 6 6 | 1 1 1 1 | 14 13 | (+) 1203 | -0.003511 |
| 4 8 6 6 | 1 1 1 1 | 14 13 | (-) 1203 | 0.003629 |
| 7 5 1 7 | 2 1 2 1 | 4 14 | (-) 1212 | -0.002761 |
| 7 5 1 7 | 2 5 2 1 | 4 18 | (-) 1288 | -0.002761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.002753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5968 %
Double Excitation Contribution (+/-): 0.0448 % / 99.3584 %
||T1||/||T2|| : 0.0775
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 | | 0.018364 |
| 3 7 | 1 1 | 24 | | 0.018364 |
| 5 1 | 1 1 | 1 | | 0.017785 |
| 5 1 | 1 2 | 7 | | 0.065843 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700662 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.015450
Printed all double excitations greater than 0.199402
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243250 6.619178
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243250 6.619174
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 -198.859759620555792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5267 %
Double Excitation Contribution (+/-): 0.0927 % / 0.3806 %
||T1||/||T2|| : 14.5007
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 | | 0.991431 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.004161 |
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.012401 |
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012589 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006880 |
| 5 1 1 1 | 5 2 1 1 | 5 2 | (-) 30 | -0.002969 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 55 | 0.005199 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.011654 |
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.010039 |
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.003435 |
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 156 | -0.003946 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.003435 |
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 158 | -0.003946 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013479 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.005716 |
| 5 1 1 1 | 1 3 1 2 | 1 8 | (-) 176 | -0.003117 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | 0.007588 |
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.007588 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.003578 |
| 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 184 | 0.004751 |
| 5 1 1 1 | 4 3 2 2 | 10 8 | (+) 185 | 0.002802 |
| 5 1 1 1 | 4 3 2 2 | 10 8 | (-) 185 | -0.003694 |
| 5 1 1 1 | 3 4 1 2 | 3 9 | (-) 203 | 0.002828 |
| 5 1 1 1 | 5 4 1 2 | 5 9 | (-) 205 | 0.002828 |
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013699 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006880 |
| 6 1 2 1 | 2 2 1 1 | 14 2 | (-) 39 | -0.003083 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | -0.006821 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.008131 |
| 6 1 2 1 | 1 4 1 2 | 13 9 | (-) 213 | 0.003310 |
| 7 1 3 1 | 1 1 1 1 | 15 1 | (-) 15 | -0.007446 |
| 7 1 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003694 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.003712 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005606 |
| 7 1 3 1 | 2 2 1 2 | 16 7 | (-) 166 | -0.003511 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.006821 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.008131 |
| 7 1 3 1 | 1 4 1 2 | 15 9 | (-) 215 | 0.003310 |
| 1 1 5 1 | 5 1 1 2 | 21 6 | (+) 146 | 0.002833 |
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | 0.003887 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.003712 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005606 |
| 1 1 5 1 | 2 2 1 2 | 18 7 | (-) 168 | -0.003511 |
| 1 1 5 1 | 3 2 1 2 | 19 7 | (-) 169 | 0.004451 |
| 1 1 5 1 | 4 2 1 2 | 20 7 | (+) 170 | 0.002874 |
| 1 1 5 1 | 3 3 1 2 | 19 8 | (-) 194 | -0.003364 |
| 2 1 6 1 | 1 1 1 1 | 22 1 | (+) 22 | 0.003681 |
| 2 1 6 1 | 1 1 1 1 | 22 1 | (-) 22 | -0.006708 |
| 2 1 6 1 | 1 1 1 2 | 22 6 | (+) 147 | 0.003745 |
| 3 1 7 1 | 1 1 1 1 | 24 1 | (+) 24 | 0.003681 |
| 3 1 7 1 | 1 1 1 1 | 24 1 | (-) 24 | -0.006708 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.004767 |
| 3 1 7 1 | 2 2 1 2 | 25 7 | (-) 175 | -0.003014 |
| 5 2 1 2 | 5 1 1 1 | 5 11 | (-) 255 | 0.010082 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 262 | -0.003138 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 264 | -0.003138 |
| 1 2 5 2 | 3 2 1 1 | 19 12 | (-) 294 | -0.002754 |
| 1 2 5 2 | 4 2 1 1 | 20 12 | (+) 295 | -0.005861 |
| 1 2 5 2 | 4 2 1 1 | 20 12 | (-) 295 | -0.007716 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 327 | 0.005442 |
| 1 3 5 3 | 4 1 1 1 | 20 13 | (+) 320 | 0.003200 |
| 1 3 5 3 | 1 2 1 1 | 17 14 | (-) 342 | -0.002754 |
| 1 3 5 3 | 2 2 1 1 | 18 14 | (+) 343 | -0.005861 |
| 1 3 5 3 | 2 2 1 1 | 18 14 | (-) 343 | -0.007716 |
| 6 5 2 5 | 2 3 1 1 | 14 17 | (+) 414 | 0.003923 |
| 7 5 3 5 | 1 2 1 1 | 15 16 | (-) 390 | -0.003740 |
| 7 5 3 5 | 2 2 1 1 | 16 16 | (-) 391 | -0.004773 |
| 7 5 3 5 | 1 3 1 1 | 15 17 | (-) 415 | 0.005069 |
| 1 5 5 5 | 2 1 1 1 | 18 15 | (+) 368 | 0.003200 |
| 3 5 7 5 | 2 1 1 1 | 25 15 | (-) 375 | 0.005442 |
| 3 5 7 5 | 1 2 1 1 | 24 16 | (-) 399 | -0.005162 |
| 5 6 1 6 | 4 1 2 1 | 10 21 | (+) 510 | -0.002849 |
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003453 |
| 5 6 1 6 | 5 1 2 1 | 11 21 | (+) 511 | -0.007677 |
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | -0.009846 |
| 5 6 1 6 | 6 1 2 1 | 12 21 | (-) 512 | -0.002875 |
| 5 6 1 6 | 5 2 2 1 | 11 22 | (+) 536 | 0.003765 |
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | -0.007100 |
| 1 6 5 6 | 2 2 1 1 | 18 22 | (-) 543 | 0.007337 |
| 5 7 1 7 | 2 1 2 1 | 8 23 | (+) 558 | -0.002849 |
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003453 |
| 5 7 1 7 | 3 1 2 1 | 9 23 | (+) 559 | -0.007677 |
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.009846 |
| 5 7 1 7 | 4 1 2 1 | 10 23 | (-) 560 | -0.002875 |
| 5 7 1 7 | 3 2 2 1 | 9 24 | (+) 584 | 0.003765 |
| 7 7 3 7 | 2 2 1 1 | 16 24 | (-) 591 | 0.007337 |
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | -0.007100 |
| 5 2 2 1 | 4 2 1 2 | 8 4 | (-) 665 | -0.002998 |
| 5 2 2 1 | 6 2 1 2 | 10 4 | (-) 667 | 0.002998 |
| 2 2 5 1 | 2 1 1 2 | 13 3 | (-) 651 | -0.007364 |
| 1 2 6 1 | 3 2 1 2 | 16 4 | (-) 673 | 0.003070 |
| 4 2 7 1 | 1 2 1 2 | 19 4 | (-) 676 | 0.003070 |
| 6 1 1 2 | 2 1 1 1 | 2 5 | (+) 678 | -0.003655 |
| 6 1 1 2 | 2 1 1 1 | 2 5 | (-) 678 | -0.003485 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (-) 679 | 0.008018 |
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.006095 |
| 6 1 1 2 | 2 5 2 1 | 4 9 | (+) 756 | 0.003192 |
| 2 1 5 2 | 1 1 1 1 | 12 5 | (-) 688 | -0.003621 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.012008 |
| 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | 0.003193 |
| 2 6 5 5 | 2 2 1 1 | 13 12 | (+) 822 | 0.005147 |
| 6 5 1 6 | 2 5 2 1 | 4 17 | (-) 908 | 0.002761 |
| 2 5 5 6 | 2 1 1 1 | 13 13 | (+) 841 | -0.003510 |
| 2 5 5 6 | 2 1 1 1 | 13 13 | (-) 841 | 0.003628 |
| 6 8 1 7 | 2 1 2 1 | 4 19 | (-) 946 | -0.002761 |
| 8 3 2 1 | 1 2 1 2 | 5 4 | (-) 1023 | 0.002998 |
| 5 3 3 1 | 4 2 1 2 | 9 4 | (-) 1027 | 0.002998 |
| 3 3 5 1 | 2 2 1 2 | 13 4 | (-) 1031 | 0.003070 |
| 4 3 6 1 | 1 1 1 2 | 14 3 | (-) 1013 | -0.007364 |
| 1 3 7 1 | 3 2 1 2 | 17 4 | (-) 1035 | -0.003070 |
| 7 1 1 3 | 2 1 1 1 | 2 6 | (+) 1058 | -0.003655 |
| 7 1 1 3 | 2 1 1 1 | 2 6 | (-) 1058 | -0.003485 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (-) 1059 | 0.008018 |
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.006095 |
| 7 1 1 3 | 2 5 2 1 | 4 10 | (+) 1136 | 0.003192 |
| 3 1 5 3 | 1 1 1 1 | 12 6 | (-) 1068 | -0.003621 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.012008 |
| 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.003193 |
| 4 7 6 5 | 1 2 1 1 | 14 12 | (+) 1184 | 0.005147 |
| 4 8 6 6 | 1 1 1 1 | 14 13 | (+) 1203 | -0.003510 |
| 4 8 6 6 | 1 1 1 1 | 14 13 | (-) 1203 | 0.003628 |
| 7 5 1 7 | 2 1 2 1 | 4 14 | (-) 1212 | -0.002761 |
| 7 5 1 7 | 2 5 2 1 | 4 18 | (-) 1288 | -0.002761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.002752
*******************************************************************************
--------------------------
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= 1.332173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2551537610 6.9430870228
2 0.6802417694 18.5103201433
3 1.2145091041 33.0484738575
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.847856051946280
@@ 6 2 -198.422768043512121
@@ 6 3 -197.888500708853968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1196 %
Double Excitation Contribution : 21.8804 %
||T1||/||T2|| : 1.8895
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 | | 0.880594 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.442051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.176771
Printed all double excitations greater than 0.093553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8991 %
Double Excitation Contribution : 82.1009 %
||T1||/||T2|| : 0.4669
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 | | -0.412314 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.879919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.084615
Printed all double excitations greater than 0.181219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2286 %
Double Excitation Contribution : 98.7714 %
||T1||/||T2|| : 0.1115
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 | | 0.088684 |
| 5 2 | 1 1 | 5 | | -0.049207 |
| 5 2 | 2 1 | 6 | | -0.023207 |
| 5 2 | 3 1 | 7 | | -0.029220 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.661071 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.725314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.022169
Printed all double excitations greater than 0.198768
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= 1.214509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255670 6.957123
2 0.683748 18.605737
3 1.217219 33.122210
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= 1.217219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255658 6.956814
2 0.683669 18.603571
3 1.217158 33.120551
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.885851931131128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4123 %
Double Excitation Contribution : 21.5877 %
||T1||/||T2|| : 1.9059
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 | | 0.882252 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.438786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.177101
Printed all double excitations greater than 0.092925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7904 %
Double Excitation Contribution : 82.2096 %
||T1||/||T2|| : 0.4652
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 | | -0.410886 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.880267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.084357
Printed all double excitations greater than 0.181339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2418 %
Double Excitation Contribution : 98.7582 %
||T1||/||T2|| : 0.1121
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 | | 0.089285 |
| 5 2 | 1 1 | 5 | | -0.049455 |
| 5 2 | 2 1 | 6 | | -0.023031 |
| 5 2 | 3 1 | 7 | | -0.029297 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.661612 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.724666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.022287
Printed all double excitations greater than 0.198754
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= 0.683669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257731 7.013204
2 0.697063 18.968050
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= 0.697063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257682 7.011886
2 0.696770 18.960066
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= 0.696770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257683 7.011914
2 0.696776 18.960245
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.406233596590994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4836 %
Double Excitation Contribution : 20.5164 %
||T1||/||T2|| : 1.9683
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 | | 0.888291 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.426624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.178307
Printed all double excitations greater than 0.090590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3527 %
Double Excitation Contribution : 82.6473 %
||T1||/||T2|| : 0.4582
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 | | -0.405119 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.881803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.083313
Printed all double excitations greater than 0.181821
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259121 7.051029
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259116 7.050914
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.843893490766902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1609 %
Double Excitation Contribution : 19.8391 %
||T1||/||T2|| : 2.0101
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 | | 0.892087 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.418758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.179065
Printed all double excitations greater than 0.089082
*******************************************************************************
--------------------------
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= 1.355310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2386412748 6.4937594180
2 0.5910448510 16.0831485261
3 1.2323394802 33.5336630729
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.864368538093714
@@ 6 2 -198.511964961921336
@@ 6 3 -197.870670332728821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5598 %
Double Excitation Contribution (+/-): 0.1107 % / 4.3295 %
||T1||/||T2|| : 4.6392
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 | | 0.972860 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.194380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195509
Printed all double excitations greater than 0.042143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1632 %
Double Excitation Contribution (+/-): 1.0650 % / 64.7718 %
||T1||/||T2|| : 0.7204
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 | | 0.143996 |
| 5 2 | 1 1 | 5 | | -0.560604 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.784482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.116899
Printed all double excitations greater than 0.162280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0981 %
Double Excitation Contribution (+/-): 0.6853 % / 95.2166 %
||T1||/||T2|| : 0.2067
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 | | -0.044998 |
| 1 6 | 2 1 | 15 | | 0.160992 |
| 5 2 | 1 1 | 5 | | -0.050264 |
| 5 2 | 2 1 | 6 | | -0.065908 |
| 5 2 | 3 1 | 7 | | -0.061713 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.576733 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.770496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.040487
Printed all double excitations greater than 0.195859
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= 1.232339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238989 6.503218
2 0.595165 16.195265
3 1.235318 33.614701
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= 1.235318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238985 6.503110
2 0.595071 16.192710
3 1.235251 33.612889
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.867758836853653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6451 %
Double Excitation Contribution (+/-): 0.1108 % / 4.2441 %
||T1||/||T2|| : 4.6865
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 | | 0.973302 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.192212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195597
Printed all double excitations greater than 0.041737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0134 %
Double Excitation Contribution (+/-): 1.0710 % / 64.9156 %
||T1||/||T2|| : 0.7180
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 | | 0.144803 |
| 5 2 | 1 1 | 5 | | -0.558931 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.785107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.116642
Printed all double excitations greater than 0.162464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1555 %
Double Excitation Contribution (+/-): 0.6898 % / 95.1546 %
||T1||/||T2|| : 0.2082
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 | | -0.045109 |
| 1 6 | 2 1 | 15 | | 0.162826 |
| 5 2 | 1 1 | 5 | | -0.050454 |
| 5 2 | 2 1 | 6 | | -0.065427 |
| 5 2 | 3 1 | 7 | | -0.061714 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.579278 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.768063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.040770
Printed all double excitations greater than 0.195800
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= 0.595071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240591 6.546826
2 0.612550 16.668340
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= 0.612550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240553 6.545787
2 0.612145 16.657309
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= 0.612145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240554 6.545800
2 0.612154 16.657560
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.490855739332801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9780 %
Double Excitation Contribution (+/-): 0.1116 % / 3.9104 %
||T1||/||T2|| : 4.8850
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 | | 0.975020 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.183506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3027 %
Double Excitation Contribution (+/-): 1.0946 % / 65.6027 %
||T1||/||T2|| : 0.7066
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 | | 0.148182 |
| 5 2 | 1 1 | 5 | | -0.551117 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.788307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.115417
Printed all double excitations greater than 0.163337
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241355 6.567591
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241355 6.567601
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 -198.861654921312265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1193 %
Double Excitation Contribution (+/-): 0.1120 % / 3.7687 %
||T1||/||T2|| : 4.9768
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 | | 0.975749 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.179685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039399
*******************************************************************************
--------------------------
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= 1.332173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2551537610 6.9430870228
2 0.6802417694 18.5103201433
3 1.2145091041 33.0484738575
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.847856051946280
@@ 7 2 -198.422768043512121
@@ 7 3 -197.888500708853968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1196 %
Double Excitation Contribution : 21.8804 %
||T1||/||T2|| : 1.8895
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 | | 0.880594 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.442051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.176771
Printed all double excitations greater than 0.093553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8991 %
Double Excitation Contribution : 82.1009 %
||T1||/||T2|| : 0.4669
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 | | -0.412314 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.879919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.084615
Printed all double excitations greater than 0.181219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2286 %
Double Excitation Contribution : 98.7714 %
||T1||/||T2|| : 0.1115
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 | | 0.088684 |
| 5 3 | 1 1 | 6 | | -0.049207 |
| 5 3 | 2 1 | 7 | | -0.023207 |
| 5 3 | 3 1 | 8 | | -0.029220 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.661071 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.725314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.022169
Printed all double excitations greater than 0.198768
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= 1.214509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255670 6.957123
2 0.683748 18.605737
3 1.217219 33.122210
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= 1.217219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255658 6.956814
2 0.683669 18.603571
3 1.217158 33.120551
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.885851931131128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4123 %
Double Excitation Contribution : 21.5877 %
||T1||/||T2|| : 1.9059
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 | | 0.882252 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.438786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.177101
Printed all double excitations greater than 0.092925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7904 %
Double Excitation Contribution : 82.2096 %
||T1||/||T2|| : 0.4652
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 | | -0.410886 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.880267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.084357
Printed all double excitations greater than 0.181339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2418 %
Double Excitation Contribution : 98.7582 %
||T1||/||T2|| : 0.1121
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 | | 0.089285 |
| 5 3 | 1 1 | 6 | | -0.049455 |
| 5 3 | 2 1 | 7 | | -0.023031 |
| 5 3 | 3 1 | 8 | | -0.029297 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.661612 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.724666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.022287
Printed all double excitations greater than 0.198754
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= 0.683669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257731 7.013204
2 0.697063 18.968050
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= 0.697063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257682 7.011886
2 0.696770 18.960066
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= 0.696770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257683 7.011914
2 0.696776 18.960245
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.406233596590994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4836 %
Double Excitation Contribution : 20.5164 %
||T1||/||T2|| : 1.9683
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 | | 0.888291 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.426624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.178307
Printed all double excitations greater than 0.090590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3527 %
Double Excitation Contribution : 82.6473 %
||T1||/||T2|| : 0.4582
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 | | -0.405119 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.881803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.083313
Printed all double excitations greater than 0.181821
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259121 7.051029
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259116 7.050914
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.843893490766902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1609 %
Double Excitation Contribution : 19.8391 %
||T1||/||T2|| : 2.0101
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 | | 0.892087 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.418758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.179065
Printed all double excitations greater than 0.089082
*******************************************************************************
--------------------------
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= 1.355310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2386412748 6.4937594180
2 0.5910448510 16.0831485261
3 1.2323394802 33.5336630729
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.864368538093714
@@ 7 2 -198.511964961921336
@@ 7 3 -197.870670332728821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5598 %
Double Excitation Contribution (+/-): 0.1107 % / 4.3295 %
||T1||/||T2|| : 4.6392
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 | | 0.972860 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.194380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195509
Printed all double excitations greater than 0.042143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1632 %
Double Excitation Contribution (+/-): 1.0650 % / 64.7718 %
||T1||/||T2|| : 0.7204
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 | | 0.143996 |
| 5 3 | 1 1 | 6 | | -0.560604 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.784482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.116899
Printed all double excitations greater than 0.162280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0981 %
Double Excitation Contribution (+/-): 0.6853 % / 95.2166 %
||T1||/||T2|| : 0.2067
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 | | -0.044998 |
| 1 7 | 2 1 | 16 | | 0.160992 |
| 5 3 | 1 1 | 6 | | -0.050264 |
| 5 3 | 2 1 | 7 | | -0.065908 |
| 5 3 | 3 1 | 8 | | -0.061713 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.576733 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.770496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.040487
Printed all double excitations greater than 0.195859
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= 1.232339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238989 6.503218
2 0.595165 16.195265
3 1.235318 33.614701
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= 1.235318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238985 6.503110
2 0.595071 16.192710
3 1.235251 33.612889
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.867758836853653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6451 %
Double Excitation Contribution (+/-): 0.1108 % / 4.2441 %
||T1||/||T2|| : 4.6865
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 | | 0.973302 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.192212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195597
Printed all double excitations greater than 0.041737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0134 %
Double Excitation Contribution (+/-): 1.0710 % / 64.9156 %
||T1||/||T2|| : 0.7180
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 | | 0.144803 |
| 5 3 | 1 1 | 6 | | -0.558931 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.785107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.116642
Printed all double excitations greater than 0.162464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1555 %
Double Excitation Contribution (+/-): 0.6898 % / 95.1546 %
||T1||/||T2|| : 0.2082
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 | | -0.045109 |
| 1 7 | 2 1 | 16 | | 0.162826 |
| 5 3 | 1 1 | 6 | | -0.050454 |
| 5 3 | 2 1 | 7 | | -0.065427 |
| 5 3 | 3 1 | 8 | | -0.061714 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.579278 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.768063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.040770
Printed all double excitations greater than 0.195800
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= 0.595071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240591 6.546826
2 0.612550 16.668340
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= 0.612550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240553 6.545787
2 0.612145 16.657309
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= 0.612145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240554 6.545800
2 0.612154 16.657560
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.490855739332801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9780 %
Double Excitation Contribution (+/-): 0.1116 % / 3.9104 %
||T1||/||T2|| : 4.8850
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 | | 0.975020 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.183506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3027 %
Double Excitation Contribution (+/-): 1.0946 % / 65.6027 %
||T1||/||T2|| : 0.7066
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 | | 0.148182 |
| 5 3 | 1 1 | 6 | | -0.551117 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.788307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.115417
Printed all double excitations greater than 0.163337
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241355 6.567591
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241355 6.567601
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 -198.861654921312265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1193 %
Double Excitation Contribution (+/-): 0.1120 % / 3.7687 %
||T1||/||T2|| : 4.9768
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 | | 0.975749 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.179685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039399
*******************************************************************************
--------------------------
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= 1.394723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3581509997 9.7457844581
2 0.6921409877 18.8341143427
3 1.3918147612 37.8732062164
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.744858813227012
@@ 8 2 -198.410868825270342
@@ 8 3 -197.711195051721234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0298 %
Double Excitation Contribution : 99.9702 %
||T1||/||T2|| : 0.0173
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 | | -0.008812 |
| 2 7 | 2 1 | 11 | | -0.003571 |
| 3 6 | 1 1 | 8 | | 0.008812 |
| 3 6 | 2 1 | 9 | | 0.003571 |
| 6 3 | 1 1 | 5 | | 0.006807 |
| 6 3 | 2 1 | 6 | | 0.003503 |
| 7 2 | 1 1 | 3 | | -0.006807 |
| 7 2 | 2 1 | 4 | | -0.003503 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702859 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.003453
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0606 %
Double Excitation Contribution : 99.9394 %
||T1||/||T2|| : 0.0246
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 | | -0.013000 |
| 3 6 | 1 1 | 8 | | -0.013000 |
| 6 3 | 1 1 | 5 | | -0.009773 |
| 7 2 | 1 1 | 3 | | -0.009773 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697734 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.004923
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3468 %
Double Excitation Contribution : 4.6532 %
||T1||/||T2|| : 4.5267
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 | | -0.681703 |
| 3 6 | 1 1 | 8 | | 0.681716 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054271 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.104592 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.104590 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195291
Printed all double excitations greater than 0.043142
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= 1.391815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358223 9.747739
2 0.692378 18.840565
3 1.391815 37.873217
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.711194673034441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0298 %
Double Excitation Contribution : 99.9702 %
||T1||/||T2|| : 0.0173
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 | | -0.008814 |
| 2 7 | 2 1 | 11 | | -0.003571 |
| 3 6 | 1 1 | 8 | | 0.008814 |
| 3 6 | 2 1 | 9 | | 0.003571 |
| 6 3 | 1 1 | 5 | | 0.006806 |
| 6 3 | 2 1 | 6 | | 0.003503 |
| 7 2 | 1 1 | 3 | | -0.006806 |
| 7 2 | 2 1 | 4 | | -0.003503 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702859 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.003453
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0606 %
Double Excitation Contribution : 99.9394 %
||T1||/||T2|| : 0.0246
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 | | -0.012999 |
| 3 6 | 1 1 | 8 | | -0.012999 |
| 6 3 | 1 1 | 5 | | -0.009779 |
| 7 2 | 1 1 | 3 | | -0.009779 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697727 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.004924
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3478 %
Double Excitation Contribution : 4.6522 %
||T1||/||T2|| : 4.5272
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 | | -0.681709 |
| 3 6 | 1 1 | 8 | | 0.681722 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054261 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.104581 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.104579 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043138
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373181 10.154770
2 0.737490 20.068117
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.737490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372335 10.131764
2 0.735144 20.004285
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.735144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372380 10.132970
2 0.735268 20.007658
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.735268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372377 10.132907
2 0.735261 20.007480
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.367748419648336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0313 %
Double Excitation Contribution : 99.9687 %
||T1||/||T2|| : 0.0177
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 | | -0.009137 |
| 2 7 | 2 1 | 11 | | -0.003575 |
| 3 6 | 1 1 | 8 | | 0.009137 |
| 3 6 | 2 1 | 9 | | 0.003575 |
| 6 3 | 1 1 | 5 | | 0.006926 |
| 7 2 | 1 1 | 3 | | -0.006926 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702874 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.003539
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0767 %
Double Excitation Contribution : 99.9233 %
||T1||/||T2|| : 0.0277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.015081 |
| 3 6 | 1 1 | 8 | | -0.015081 |
| 6 3 | 1 1 | 5 | | -0.010785 |
| 7 2 | 1 1 | 3 | | -0.010785 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.696117 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.005538
Printed all double excitations greater than 0.199923
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378795 10.307541
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378689 10.304641
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378690 10.304689
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.724319430567789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0319 %
Double Excitation Contribution : 99.9681 %
||T1||/||T2|| : 0.0179
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 | | -0.009255 |
| 2 7 | 2 1 | 11 | | -0.003579 |
| 3 6 | 1 1 | 8 | | 0.009255 |
| 3 6 | 2 1 | 9 | | 0.003579 |
| 6 3 | 1 1 | 5 | | 0.006981 |
| 7 2 | 1 1 | 3 | | -0.006981 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702879 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.003572
Printed all double excitations greater than 0.199968
*******************************************************************************
--------------------------
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= 1.351853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3625075413 9.8643319855
2 0.5995449979 16.3144492903
3 1.3485857191 36.6968841437
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.740502271622773
@@ 8 2 -198.503464814982436
@@ 8 3 -197.754424093785616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1198 %
Double Excitation Contribution (+/-): 0.0456 % / 99.8346 %
||T1||/||T2|| : 0.0346
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 | | 0.017664 |
| 2 7 | 2 1 | 11 | | 0.007283 |
| 3 6 | 1 1 | 8 | | 0.017664 |
| 3 6 | 2 1 | 9 | | 0.007283 |
| 6 3 | 1 1 | 5 | | -0.013571 |
| 6 3 | 2 1 | 6 | | -0.007047 |
| 7 2 | 1 1 | 3 | | -0.013571 |
| 7 2 | 2 1 | 4 | | -0.007047 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702387 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.006922
Printed all double excitations greater than 0.199880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1987 %
Double Excitation Contribution (+/-): 0.0679 % / 99.7333 %
||T1||/||T2|| : 0.0446
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 | | 0.022991 |
| 2 7 | 2 1 | 11 | | 0.009144 |
| 3 6 | 1 1 | 8 | | -0.022991 |
| 3 6 | 2 1 | 9 | | -0.009144 |
| 6 3 | 1 1 | 5 | | 0.017917 |
| 7 2 | 1 1 | 3 | | -0.017917 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697285 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.008916
Printed all double excitations greater than 0.199801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5569 %
Double Excitation Contribution (+/-): 0.3966 % / 1.0466 %
||T1||/||T2|| : 8.2640
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 | | 0.682376 |
| 3 6 | 1 1 | 8 | | 0.682376 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.048352 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.048352 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.034577 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.034577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024026
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= 1.348586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362586 9.866462
2 0.599816 16.321816
3 1.348579 36.696712
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.754430426020065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1198 %
Double Excitation Contribution (+/-): 0.0456 % / 99.8346 %
||T1||/||T2|| : 0.0346
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 | | 0.017667 |
| 2 7 | 2 1 | 11 | | 0.007283 |
| 3 6 | 1 1 | 8 | | 0.017667 |
| 3 6 | 2 1 | 9 | | 0.007283 |
| 6 3 | 1 1 | 5 | | -0.013570 |
| 6 3 | 2 1 | 6 | | -0.007047 |
| 7 2 | 1 1 | 3 | | -0.013570 |
| 7 2 | 2 1 | 4 | | -0.007047 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702387 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.006922
Printed all double excitations greater than 0.199880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1989 %
Double Excitation Contribution (+/-): 0.0679 % / 99.7332 %
||T1||/||T2|| : 0.0446
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 | | 0.023002 |
| 2 7 | 2 1 | 11 | | 0.009146 |
| 3 6 | 1 1 | 8 | | -0.023002 |
| 3 6 | 2 1 | 9 | | -0.009146 |
| 6 3 | 1 1 | 5 | | 0.017926 |
| 7 2 | 1 1 | 3 | | -0.017926 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697276 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.008920
Printed all double excitations greater than 0.199801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5568 %
Double Excitation Contribution (+/-): 0.3966 % / 1.0466 %
||T1||/||T2|| : 8.2639
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 | | 0.682376 |
| 3 6 | 1 1 | 8 | | 0.682376 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.048352 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.048352 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.034577 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.034577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024026
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378043 10.287067
2 0.648321 17.641718
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377170 10.263311
2 0.645820 17.573647
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.645820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377215 10.264544
2 0.645950 17.577203
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.645950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377213 10.264479
2 0.645944 17.577017
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.457066291530651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1258 %
Double Excitation Contribution (+/-): 0.0449 % / 99.8292 %
||T1||/||T2|| : 0.0355
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 | | 0.018307 |
| 2 7 | 2 1 | 11 | | 0.007297 |
| 3 6 | 1 1 | 8 | | 0.018307 |
| 3 6 | 2 1 | 9 | | 0.007297 |
| 6 3 | 1 1 | 5 | | -0.013819 |
| 7 2 | 1 1 | 3 | | -0.013819 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702390 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.007095
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2550 %
Double Excitation Contribution (+/-): 0.0681 % / 99.6770 %
||T1||/||T2|| : 0.0506
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 | | 0.026994 |
| 3 6 | 1 1 | 8 | | -0.026994 |
| 6 3 | 1 1 | 5 | | 0.019927 |
| 7 2 | 1 1 | 3 | | -0.019927 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695424 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.695424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.010099
Printed all double excitations greater than 0.199745
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381857 10.390863
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381781 10.388781
Converged root to diff. 0.000077 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.721229129886439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1276 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8277 %
||T1||/||T2|| : 0.0357
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 | | 0.018472 |
| 2 7 | 2 1 | 11 | | 0.007305 |
| 3 6 | 1 1 | 8 | | 0.018472 |
| 3 6 | 2 1 | 9 | | 0.007305 |
| 6 3 | 1 1 | 5 | | -0.013903 |
| 7 2 | 1 1 | 3 | | -0.013903 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702390 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.007143
Printed all double excitations greater than 0.199872
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6844880677
Total MP2 energy: -199.0850831203
Total CC2 energy: -199.0907953675
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0045626 | 27.33554 | 220475.995 | 91.12 |
| ^1Ag | 2 | 1.4946513 | 40.67153 | 328038.031 | 6.76 |
| ^1Ag | 3 | 1.4968891 | 40.73242 | 328529.180 | 10.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9079108 | 24.70551 | 199263.378 | 98.91 |
| ^3Ag | 2 | 1.3767726 | 37.46389 | 302166.663 | 99.61 |
| ^3Ag | 3 | 1.4553213 | 39.60131 | 319406.098 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1697141 | 4.61816 | 37247.948 | 95.79 |
| ^1B3u | 2 | 1.4089008 | 38.33814 | 309217.986 | 93.57 |
| ^1B3u | 3 | 1.6101750 | 43.81509 | 353392.567 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1206367 | 3.28269 | 26476.691 | 98.89 |
| ^3B3u | 2 | 1.3787713 | 37.51827 | 302605.315 | 98.02 |
| ^3B3u | 3 | 1.5880754 | 43.21373 | 348542.253 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1697141 | 4.61816 | 37247.948 | 95.79 |
| ^1B2u | 2 | 1.4089008 | 38.33814 | 309217.986 | 93.57 |
| ^1B2u | 3 | 1.6101750 | 43.81509 | 353392.567 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1206367 | 3.28269 | 26476.691 | 98.89 |
| ^3B2u | 2 | 1.3787713 | 37.51827 | 302605.315 | 98.02 |
| ^3B2u | 3 | 1.5880754 | 43.21373 | 348542.253 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4946513 | 40.67153 | 328038.030 | 3.50 |
| ^1B1g | 2 | 1.5043991 | 40.93678 | 330177.440 | 95.83 |
| ^1B1g | 3 | 1.5133525 | 41.18042 | 332142.473 | 94.04 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4553235 | 39.60137 | 319406.581 | 99.22 |
| ^3B1g | 2 | 1.4938579 | 40.64994 | 327863.916 | 31.41 |
| ^3B1g | 3 | 1.5048894 | 40.95012 | 330285.043 | 96.26 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5906389 | 16.07210 | 129630.253 | 97.14 |
| ^1B1u | 2 | 1.2198602 | 33.19408 | 267728.356 | 88.81 |
| ^1B1u | 3 | 1.3887336 | 37.78936 | 304791.791 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2497315 | 6.79554 | 54809.734 | 99.61 |
| ^3B1u | 2 | 1.1261588 | 30.64434 | 247163.283 | 98.87 |
| ^3B1u | 3 | 1.2880813 | 35.05048 | 282701.172 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2934147 | 7.98422 | 64397.087 | 94.38 |
| ^1B2g | 2 | 1.5102204 | 41.09519 | 331455.073 | 67.87 |
| ^1B2g | 3 | 1.5562714 | 42.34830 | 341562.086 | 72.92 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2568571 | 6.98944 | 56373.610 | 98.69 |
| ^3B2g | 2 | 1.4713033 | 40.03620 | 322913.753 | 95.61 |
| ^3B2g | 3 | 1.5336634 | 41.73310 | 336600.214 | 73.93 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2934147 | 7.98422 | 64397.087 | 94.38 |
| ^1B3g | 2 | 1.5102204 | 41.09519 | 331455.073 | 67.87 |
| ^1B3g | 3 | 1.5562714 | 42.34830 | 341562.086 | 72.92 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2568571 | 6.98944 | 56373.610 | 98.69 |
| ^3B3g | 2 | 1.4713033 | 40.03620 | 322913.753 | 95.61 |
| ^3B3g | 3 | 1.5336634 | 41.73310 | 336600.214 | 73.93 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3815892 | 37.59496 | 303223.784 | 95.64 |
| ^1Au | 2 | 1.3887339 | 37.78937 | 304791.856 | 95.34 |
| ^1Au | 3 | 1.6337450 | 44.45646 | 358565.581 | 3.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3440476 | 36.57340 | 294984.347 | 98.52 |
| ^3Au | 2 | 1.3819780 | 37.60553 | 303309.105 | 98.11 |
| ^3Au | 3 | 1.6320786 | 44.41112 | 358199.841 | 24.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0862328086
2 ^1Ag -197.5961441096
3 ^1Ag -197.5939062712
1 ^3Ag -198.1828846037
2 ^3Ag -197.7140227369
3 ^3Ag -197.6354740915
1 ^1B3u -198.9210812257
2 ^1B3u -197.6818945456
3 ^1B3u -197.4806203426
1 ^3B3u -198.9701586868
2 ^3B3u -197.7120240910
3 ^3B3u -197.5027199967
1 ^1B2u -198.9210812257
2 ^1B2u -197.6818945456
3 ^1B2u -197.4806203426
1 ^3B2u -198.9701586868
2 ^3B2u -197.7120240910
3 ^3B2u -197.5027199967
1 ^1B1g -197.5961441132
2 ^1B1g -197.5863962440
3 ^1B1g -197.5774428949
1 ^3B1g -197.6354718883
2 ^3B1g -197.5969374370
3 ^3B1g -197.5859059676
1 ^1B1u -198.5001564696
2 ^1B1u -197.8709352116
3 ^1B1u -197.7020617713
1 ^3B1u -198.8410638400
2 ^3B1u -197.9646365782
3 ^3B1u -197.8027140375
1 ^1B2g -198.7973806466
2 ^1B2g -197.5805749204
3 ^1B2g -197.5345239797
1 ^3B2g -198.8339382982
2 ^3B2g -197.6194920367
3 ^3B2g -197.5571319320
1 ^1B3g -198.7973806466
2 ^1B3g -197.5805749204
3 ^1B3g -197.5345239797
1 ^3B3g -198.8339382982
2 ^3B3g -197.6194920367
3 ^3B3g -197.5571319320
1 ^1Au -197.7092061384
2 ^1Au -197.7020614774
3 ^1Au -197.4570503538
1 ^3Au -197.7467477780
2 ^3Au -197.7088173857
3 ^3Au -197.4587167911
Total SCF energy: -198.6844880677
Total RSTAR energy: -199.0907953675
Total CCSD energy: -199.0934197696
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4409437 | 11.99869 | 96775.964 | 0.07 |
| ^1Ag | 2 | 0.4475116 | 12.17741 | 98217.446 | 0.32 |
| ^1Ag | 3 | 0.8655741 | 23.55347 | 189971.563 | 49.13 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8989353 | 24.46127 | 197293.493 | 98.44 |
| ^3Ag | 2 | 1.3670620 | 37.19965 | 300035.420 | 99.32 |
| ^3Ag | 3 | 1.4488022 | 39.42391 | 317975.333 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1638653 | 4.45900 | 35964.286 | 92.72 |
| ^1B3u | 2 | 0.8995657 | 24.47843 | 197431.852 | 6.10 |
| ^1B3u | 3 | 1.3390513 | 36.43744 | 293887.777 | 2.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1177865 | 3.20513 | 25851.139 | 98.48 |
| ^3B3u | 2 | 0.8413319 | 22.89380 | 184650.997 | 13.63 |
| ^3B3u | 3 | 1.2647309 | 34.41508 | 277576.353 | 4.04 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1638653 | 4.45900 | 35964.286 | 92.72 |
| ^1B2u | 2 | 0.8995657 | 24.47843 | 197431.852 | 6.10 |
| ^1B2u | 3 | 1.3390513 | 36.43744 | 293887.777 | 2.05 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1177865 | 3.20513 | 25851.139 | 98.48 |
| ^3B2u | 2 | 0.8413319 | 22.89380 | 184650.997 | 13.63 |
| ^3B2u | 3 | 1.2647309 | 34.41508 | 277576.353 | 4.04 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4409432 | 11.99867 | 96775.847 | 0.04 |
| ^1B1g | 2 | 0.9733514 | 26.48624 | 213625.942 | 0.19 |
| ^1B1g | 3 | 1.5068019 | 41.00217 | 330704.785 | 96.87 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4293714 | 11.68379 | 94236.119 | 0.15 |
| ^3B1g | 2 | 0.8928012 | 24.29436 | 195947.203 | 0.64 |
| ^3B1g | 3 | 1.4488022 | 39.42391 | 317975.334 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5889420 | 16.02593 | 129257.825 | 94.83 |
| ^1B1u | 2 | 0.9328328 | 25.38367 | 204733.143 | 0.20 |
| ^1B1u | 3 | 0.9601170 | 26.12611 | 210721.316 | 8.58 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2408097 | 6.55277 | 52851.626 | 99.56 |
| ^3B1u | 2 | 0.4801664 | 13.06599 | 105384.336 | 0.38 |
| ^3B1u | 3 | 1.1100297 | 30.20544 | 243623.357 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2699147 | 7.34475 | 59239.431 | 86.11 |
| ^1B2g | 2 | 0.7985961 | 21.73090 | 175271.576 | 13.32 |
| ^1B2g | 3 | 1.3321730 | 36.25027 | 292378.183 | 1.93 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2466479 | 6.71163 | 54132.956 | 97.43 |
| ^3B2g | 2 | 0.7202138 | 19.59801 | 158068.653 | 26.78 |
| ^3B2g | 3 | 1.3553100 | 36.87986 | 297456.161 | 7.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2699147 | 7.34475 | 59239.431 | 86.11 |
| ^1B3g | 2 | 0.7985961 | 21.73090 | 175271.576 | 13.32 |
| ^1B3g | 3 | 1.3321730 | 36.25027 | 292378.183 | 1.93 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2466479 | 6.71163 | 54132.956 | 97.43 |
| ^3B3g | 2 | 0.7202138 | 19.59801 | 158068.653 | 26.78 |
| ^3B3g | 3 | 1.3553100 | 36.87986 | 297456.161 | 7.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4752805 | 12.93304 | 104312.021 | 0.04 |
| ^1Au | 2 | 0.9328328 | 25.38367 | 204733.142 | 0.20 |
| ^1Au | 3 | 1.3947232 | 37.95235 | 306106.352 | 96.46 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4780815 | 13.00926 | 104926.770 | 0.16 |
| ^3Au | 2 | 0.8439881 | 22.96608 | 185233.976 | 0.66 |
| ^3Au | 3 | 1.3518529 | 36.78579 | 296697.425 | 98.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.6524760278
2 ^1Ag -198.6459081535
3 ^1Ag -198.2278456333
1 ^3Ag -198.1944844659
2 ^3Ag -197.7263577953
3 ^3Ag -197.6446175348
1 ^1B3u -198.9295544238
2 ^1B3u -198.1938540544
3 ^1B3u -197.7543685186
1 ^3B3u -198.9756333139
2 ^3B3u -198.2520879129
3 ^3B3u -197.8286888351
1 ^1B2u -198.9295544238
2 ^1B2u -198.1938540544
3 ^1B2u -197.7543685186
1 ^3B2u -198.9756333139
2 ^3B2u -198.2520879129
3 ^3B2u -197.8286888351
1 ^1B1g -198.6524765643
2 ^1B1g -198.1200683482
3 ^1B1g -197.5866178834
1 ^3B1g -198.6640484122
2 ^3B1g -198.2006186106
3 ^3B1g -197.6446175308
1 ^1B1u -198.5044777793
2 ^1B1u -198.1605869262
3 ^1B1u -198.1333028015
1 ^3B1u -198.8526100384
2 ^3B1u -198.6132533987
3 ^3B1u -197.9833900693
1 ^1B2g -198.8235050611
2 ^1B2g -198.2948236997
3 ^1B2g -197.7612467345
1 ^3B2g -198.8467718721
2 ^3B2g -198.3732059891
3 ^3B2g -197.7381097629
1 ^1B3g -198.8235050611
2 ^1B3g -198.2948236997
3 ^1B3g -197.7612467345
1 ^3B3g -198.8467718721
2 ^3B3g -198.3732059891
3 ^3B3g -197.7381097629
1 ^1Au -198.6181392247
2 ^1Au -198.1605869269
3 ^1Au -197.6986965923
1 ^3Au -198.6153382231
2 ^3Au -198.2494316680
3 ^3Au -197.7415668217
Total SCF energy: -198.6844880677
Total RSTAR energy: -199.0934197696
Total CC3 energy: -199.1030098129
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3375515 | 9.18524 | 74083.997 | 0.06 |
| ^1Ag | 2 | 0.3478334 | 9.46503 | 76340.614 | 0.24 |
| ^1Ag | 3 | 0.7714611 | 20.99252 | 169316.140 | 25.39 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8984083 | 24.44693 | 197177.833 | 98.18 |
| ^3Ag | 2 | 1.3622126 | 37.06769 | 298971.116 | 98.98 |
| ^3Ag | 3 | 1.4426024 | 39.25521 | 316614.625 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1613664 | 4.39100 | 35415.832 | 90.80 |
| ^1B3u | 2 | 0.7896588 | 21.48771 | 173310.077 | 6.90 |
| ^1B3u | 3 | 1.2142904 | 33.04252 | 266505.943 | 1.09 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1177341 | 3.20371 | 25839.652 | 98.14 |
| ^3B3u | 2 | 0.7295306 | 19.85154 | 160113.467 | 14.38 |
| ^3B3u | 3 | 1.1298974 | 30.74607 | 247983.810 | 2.82 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1613664 | 4.39100 | 35415.832 | 90.80 |
| ^1B2u | 2 | 0.7896588 | 21.48771 | 173310.077 | 6.90 |
| ^1B2u | 3 | 1.2142904 | 33.04252 | 266505.943 | 1.09 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1177341 | 3.20371 | 25839.652 | 98.14 |
| ^3B2u | 2 | 0.7295306 | 19.85154 | 160113.467 | 14.38 |
| ^3B2u | 3 | 1.1298974 | 30.74607 | 247983.810 | 2.82 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3375514 | 9.18524 | 74083.971 | 0.03 |
| ^1B1g | 2 | 0.7827271 | 21.29909 | 171788.749 | 0.08 |
| ^1B1g | 3 | 1.5010895 | 40.84672 | 329451.055 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3211773 | 8.73968 | 70490.265 | 0.12 |
| ^3B1g | 2 | 0.7061116 | 19.21427 | 154973.579 | 0.26 |
| ^3B1g | 3 | 1.4426024 | 39.25521 | 316614.625 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5722276 | 15.57111 | 125589.443 | 93.71 |
| ^1B1u | 2 | 0.7352617 | 20.00749 | 161371.279 | 0.08 |
| ^1B1u | 3 | 0.7904770 | 21.50997 | 173489.656 | 4.54 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2432502 | 6.61917 | 53387.246 | 99.53 |
| ^3B1u | 2 | 0.3842273 | 10.45536 | 84328.142 | 0.60 |
| ^3B1u | 3 | 1.1034581 | 30.02662 | 242181.068 | 96.07 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2591163 | 7.05091 | 56869.459 | 80.16 |
| ^1B2g | 2 | 0.6967762 | 18.96025 | 152924.702 | 17.35 |
| ^1B2g | 3 | 1.2171579 | 33.12055 | 267135.275 | 1.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2413549 | 6.56760 | 52971.275 | 96.12 |
| ^3B2g | 2 | 0.6121541 | 16.65756 | 134352.288 | 33.30 |
| ^3B2g | 3 | 1.2352510 | 33.61289 | 271106.250 | 4.16 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2591163 | 7.05091 | 56869.459 | 80.16 |
| ^1B3g | 2 | 0.6967762 | 18.96025 | 152924.702 | 17.35 |
| ^1B3g | 3 | 1.2171579 | 33.12055 | 267135.275 | 1.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2413549 | 6.56760 | 52971.275 | 96.12 |
| ^3B3g | 2 | 0.6121541 | 16.65756 | 134352.288 | 33.30 |
| ^3B3g | 3 | 1.2352510 | 33.61289 | 271106.250 | 4.16 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3786904 | 10.30469 | 83112.931 | 0.03 |
| ^1Au | 2 | 0.7352614 | 20.00748 | 161371.222 | 0.08 |
| ^1Au | 3 | 1.3918151 | 37.87322 | 305468.112 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3817807 | 10.38878 | 83791.174 | 0.13 |
| ^3Au | 2 | 0.6459435 | 17.57702 | 141768.215 | 0.25 |
| ^3Au | 3 | 1.3485794 | 36.69671 | 295978.961 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7654582824
2 ^1Ag -198.7551763802
3 ^1Ag -198.3315487075
1 ^3Ag -198.2046014937
2 ^3Ag -197.7407971669
3 ^3Ag -197.6604074205
1 ^1B3u -198.9416434064
2 ^1B3u -198.3133509920
3 ^1B3u -197.8887193766
1 ^3B3u -198.9852756956
2 ^3B3u -198.3734791739
3 ^3B3u -197.9731124273
1 ^1B2u -198.9416434064
2 ^1B2u -198.3133509920
3 ^1B2u -197.8887193766
1 ^3B2u -198.9852756956
2 ^3B2u -198.3734791739
3 ^3B2u -197.9731124273
1 ^1B1g -198.7654584030
2 ^1B1g -198.3202826717
3 ^1B1g -197.6019203444
1 ^3B1g -198.7818325287
2 ^3B1g -198.3968982267
3 ^3B1g -197.6604074204
1 ^1B1u -198.5307822024
2 ^1B1u -198.3677481567
3 ^1B1u -198.3125327704
1 ^3B1u -198.8597596206
2 ^3B1u -198.7187825239
3 ^3B1u -197.9995516659
1 ^1B2g -198.8438934908
2 ^1B2g -198.4062335966
3 ^1B2g -197.8858519311
1 ^3B2g -198.8616549213
2 ^3B2g -198.4908557393
3 ^3B2g -197.8677588369
1 ^1B3g -198.8438934908
2 ^1B3g -198.4062335966
3 ^1B3g -197.8858519311
1 ^3B3g -198.8616549213
2 ^3B3g -198.4908557393
3 ^3B3g -197.8677588369
1 ^1Au -198.7243194306
2 ^1Au -198.3677484196
3 ^1Au -197.7111946730
1 ^3Au -198.7212291299
2 ^3Au -198.4570662915
3 ^3Au -197.7544304260
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1571.631 320.427
Date and time (Linux) : Wed Oct 9 10:07:48 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 26 minutes 12 seconds
Total wall time used in DALTON: 5 minutes 21 seconds
Date and time (Linux) : Wed Oct 9 10:07:48 2019
Host name : nazare090.cluster
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