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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-32.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 16:46:25 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
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: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.86303006 Isotope 1
3 : 0.00000000 0.00000000 -2.33696994 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.3369699437
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8630300563
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.692485 0.000000 1.000000 0.000000
IC 14.692485 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 34397.11 MHz ( 1.147364 cm-1)
@ Nuclear repulsion energy : 8.437500000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
--------------------------------------
au Debye C m (/(10**-30)
z 0.75636068 1.92247695 6.41269286
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 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
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383055 -2.489585 -1.599807 -0.725455 -0.182713
-0.108584
Huckel EWMO eigenvalues for symmetry : 2
-0.735088 -0.124912
Huckel EWMO eigenvalues for symmetry : 3
-0.735088 -0.124912
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:46:25 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/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 EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ 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 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 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 12 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 -106.851722794 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.977238
@ MULPOP Li 0.77; F -0.77;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.919954012 7.96D-01 -6.82D-02 4 1 1 0
Virial theorem: -V/T = 2.014568
@ MULPOP Li 0.56; F -0.56;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.941042045 9.41D-02 -2.11D-02 4 1 1 0
Virial theorem: -V/T = 2.002792
@ MULPOP Li 0.61; F -0.61;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.941681389 1.40D-02 -6.39D-04 4 1 1 0
Virial theorem: -V/T = 2.001321
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.941723233 2.68D-03 -4.18D-05 4 1 1 0
Virial theorem: -V/T = 2.001351
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.941724637 2.98D-04 -1.40D-06 4 1 1 0
Virial theorem: -V/T = 2.001373
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.941724653 3.81D-05 -1.59D-08 4 1 1 0
Virial theorem: -V/T = 2.001375
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.941724654 8.65D-06 -1.98D-10 4 1 1 0
Virial theorem: -V/T = 2.001375
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.941724654 1.63D-06 -1.03D-11 4 1 1 0
Virial theorem: -V/T = 2.001375
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.941724654 3.80D-07 -5.40D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.941724653528 3.80D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.10191023 -2.45978943 -1.35458886 -0.46977153 -0.00600143
0.08804537 0.14948346 0.28523168 0.36124499 0.53329987
0.75509763 1.69010518 2.45088637 4.17683209 4.18781424
8.38065191
2 B1 -0.44834381 0.04799220 0.18399702 0.43044696 1.77597132
4.17891215
3 B2 -0.44834381 0.04799220 0.18399702 0.43044696 1.77597132
4.17891215
4 A2 0.36124499 4.17683209
E(LUMO) : -0.00600143 au (symmetry 1)
- E(HOMO) : -0.44834381 au (symmetry 3)
------------------------------------------
gap : 0.44234238 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.029 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.941724653528
@ Nuclear repulsion: 8.437500000000
@ Electronic energy: -115.379224653528
@ Final gradient norm: 0.000000379542
Date and time (Linux) : Wed Oct 9 16:46:25 2019
Host name : nazare076.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 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0003 1.0014 -0.0358 0.0347 0.1494 -0.0672 -0.4581
2 Li :s 0.0009 0.0072 0.0410 -0.1738 0.0611 0.0503 -1.3839
3 Li :s -0.0001 -0.0033 0.0024 0.0611 -0.8694 0.3653 1.5980
4 Li :pz 0.0008 -0.0077 0.0397 -0.0973 0.2105 -0.4270 0.6382
5 Li :pz -0.0002 0.0034 -0.0035 0.0673 0.3972 1.0840 -0.2657
6 Li :dxx -0.0002 -0.0015 -0.0063 0.0072 0.0006 0.0604 -0.0178
7 Li :dyy -0.0002 -0.0015 -0.0063 0.0072 0.0006 0.0604 -0.0178
8 Li :dzz 0.0002 -0.0029 0.0047 0.0235 -0.0252 -0.0711 -0.1717
9 F :s 1.0005 -0.0007 -0.0094 0.0042 0.0001 -0.0061 -0.0028
10 F :s 0.0033 0.0124 0.9442 0.0806 0.0238 -0.1088 -0.0500
11 F :s -0.0019 0.0031 0.0313 0.0016 0.0106 0.0226 0.0285
12 F :pz -0.0005 -0.0094 -0.0265 0.9042 -0.0395 -0.0051 -0.0228
13 F :pz 0.0006 0.0024 -0.0072 0.0765 -0.0085 -0.0846 -0.0241
Orbital 8 9 10 11 12 13 14
1 Li :s -0.2648 -0.0000 -0.2152 -0.9697 0.3541 0.4318 -0.0000
2 Li :s -0.7977 -0.0000 -0.5595 -4.0673 0.8689 1.1974 -0.0000
3 Li :s 0.8033 0.0000 0.3852 -0.2826 -0.2030 -0.1945 0.0000
4 Li :pz -0.7828 -0.0000 -1.2493 -0.1974 0.1853 1.0224 -0.0000
5 Li :pz 0.5063 0.0000 0.3671 0.1139 -0.1865 -0.2511 0.0000
6 Li :dxx -0.2540 -0.4999 0.2158 1.1177 -0.1198 -0.2656 -0.0174
7 Li :dyy -0.2540 0.4999 0.2158 1.1177 -0.1198 -0.2656 0.0174
8 Li :dzz 0.2688 0.0000 -0.7890 1.0595 -0.2134 0.2479 0.0000
9 F :s 0.0049 -0.0000 -0.0656 0.0028 -0.0785 0.7310 0.0000
10 F :s 0.1151 -0.0000 0.1510 0.0846 -0.3624 2.9736 0.0000
11 F :s -0.0197 0.0000 1.1976 0.0047 0.4456 -4.6317 -0.0000
12 F :pz -0.2209 0.0000 -0.0548 -0.1223 -1.3688 -0.2751 0.0000
13 F :pz -0.0882 -0.0000 -0.2729 -0.1999 1.7697 0.6334 -0.0000
14 F :dxx -0.0002 -0.0027 -0.0262 0.0024 -0.0239 0.1457 0.5002
15 F :dyy -0.0002 0.0027 -0.0262 0.0024 -0.0239 0.1457 -0.5002
16 F :dzz 0.0017 -0.0000 -0.0211 -0.0056 -0.0157 0.1568 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1198 -0.0025 -1.2427 -0.4062 -0.2864 0.0644
2 Li :px 0.0013 -0.9926 0.8066 0.1185 0.0467 -0.0286
3 Li :dxz -0.0680 0.1022 0.2486 -1.0713 -0.3645 0.0707
4 F :px -0.9081 0.1033 0.1231 0.2691 -1.3882 0.0459
5 F :px -0.0517 0.0130 0.0161 0.2639 1.8787 -0.0861
6 F :dxz 0.0069 0.0000 0.0039 0.0047 0.0162 1.0017
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1198 -0.0025 -1.2427 -0.4062 -0.2864 0.0644
2 Li :py 0.0013 -0.9926 0.8066 0.1185 0.0467 -0.0286
3 Li :dyz -0.0680 0.1022 0.2486 -1.0713 -0.3645 0.0707
4 F :py -0.9081 0.1033 0.1231 0.2691 -1.3882 0.0459
5 F :py -0.0517 0.0130 0.0161 0.2639 1.8787 -0.0861
6 F :dyz 0.0069 0.0000 0.0039 0.0047 0.0162 1.0017
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9998 -0.0348
2 F :dxy -0.0055 1.0004
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 16:46:25 2019
Host name : nazare076.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 -26.1019
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4598
In total frozen-core per symmetry-class: 2 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 : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -107.1524550008905265
Iter. 1: Coupled cluster CC2 energy : -107.1521739268497413
Iter. 2: Coupled cluster CC2 energy : -107.1556184948746449
Iter. 3: Coupled cluster CC2 energy : -107.1571996595235561
Iter. 4: Coupled cluster CC2 energy : -107.1573680587837600
Iter. 5: Coupled cluster CC2 energy : -107.1573678839074120
Iter. 6: Coupled cluster CC2 energy : -107.1573852508778515
Iter. 7: Coupled cluster CC2 energy : -107.1573939988641939
Iter. 8: Coupled cluster CC2 energy : -107.1573934132022288
Iter. 9: Coupled cluster CC2 energy : -107.1573929056368115
Iter. 10: Coupled cluster CC2 energy : -107.1573926511293706
Iter. 11: Coupled cluster CC2 energy : -107.1573921847344053
Iter. 12: Coupled cluster CC2 energy : -107.1573920328952596
Iter. 13: Coupled cluster CC2 energy : -107.1573920655948484
Iter. 14: Coupled cluster CC2 energy : -107.1573920846187065
Iter. 15: Coupled cluster CC2 energy : -107.1573921092371791
Iter. 16: Coupled cluster CC2 energy : -107.1573921245400669
Iter. 17: Coupled cluster CC2 energy : -107.1573921259800528
CC2 energy converged to within 0.10D-07 is -107.157392125980
Final 2-norm of the CC vector function: 4.96743892D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9417246535
Total MP2 energy: -107.1524550009
Total CC2 energy: -107.1573921260
+--------------------------------------------+
! 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: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1817259516 4.9450146909
2 0.2350382177 6.3957152450
3 0.2405550552 6.5458360299
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.975666174343857
@@ 1 2 -106.922353908312800
@@ 1 3 -106.916837070808086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4919 %
Double Excitation Contribution : 8.5081 %
||T1||/||T2|| : 3.2793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.899114 |
| 1 1 | 2 2 | 14 | | -0.280457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.112018 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.074723 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.082591 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.072861 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.091576 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.061080 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.082591 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.072861 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.091576 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.061080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191303
Printed all double excitations greater than 0.058337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4172 %
Double Excitation Contribution : 7.5828 %
||T1||/||T2|| : 3.4911
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 | 25 | | 0.641765 |
| 2 2 | 2 1 | 26 | | 0.212834 |
| 3 3 | 1 1 | 30 | | -0.641765 |
| 3 3 | 2 1 | 31 | | -0.212834 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.064196 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.064196 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.066780 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.073773 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.074199 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062297 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062297 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.066780 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.073773 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.192268
Printed all double excitations greater than 0.055074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6243 %
Double Excitation Contribution : 9.3757 %
||T1||/||T2|| : 3.1090
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 | 25 | | 0.650395 |
| 3 3 | 1 1 | 30 | | 0.650395 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.063436 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.063436 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.068686 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.071589 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.073527 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.117691 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062738 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062738 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.068686 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.071589 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.190394
Printed all double excitations greater than 0.061240
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1804204409 4.9094899360
2 0.2304562288 6.2710329852
3 0.2341153607 6.3706030305
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.976971685102740
@@ 1 2 -106.926935897188628
@@ 1 3 -106.923276765240956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6565 %
Double Excitation Contribution (+/-): 1.2434 % / 2.1001 %
||T1||/||T2|| : 5.3767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.916639 |
| 1 1 | 2 2 | 14 | | -0.298730 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.053590 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.038446 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.037465 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.041560 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.036704 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.043369 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.046586 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.037465 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.041560 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.036704 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.043369 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.046586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196628
Printed all double excitations greater than 0.036570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3651 %
Double Excitation Contribution (+/-): 1.1951 % / 1.4398 %
||T1||/||T2|| : 6.0788
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 | 25 | | 0.646846 |
| 2 2 | 2 1 | 26 | | 0.237069 |
| 3 3 | 1 1 | 30 | | 0.646846 |
| 3 3 | 2 1 | 31 | | 0.237069 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035280 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.052165 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.032465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2002 %
Double Excitation Contribution (+/-): 0.7927 % / 2.0070 %
||T1||/||T2|| : 5.8921
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 | 25 | | -0.654461 |
| 2 2 | 2 1 | 26 | | -0.224703 |
| 3 3 | 1 1 | 30 | | 0.654461 |
| 3 3 | 2 1 | 31 | | 0.224703 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036343 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.058097 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033465
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1688297512 4.5940912258
2 0.2488633807 6.7719170677
3 0.2602974781 7.0830546851
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.988562374788188
@@ 2 2 -106.908528745290752
@@ 2 3 -106.897094647892018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2182 %
Double Excitation Contribution : 8.7818 %
||T1||/||T2|| : 3.2229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.896248 |
| 1 2 | 2 1 | 12 | | -0.284281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.097504 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.087427 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.103510 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066708 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.082124 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.094136 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.073433 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.090409 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.060060 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.065814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191016
Printed all double excitations greater than 0.059268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8068 %
Double Excitation Contribution : 8.1932 %
||T1||/||T2|| : 3.3474
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 | 6 | | 0.901720 |
| 2 1 | 2 2 | 7 | | 0.309129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.088667 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.069808 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.091158 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060673 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.080766 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.066743 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.089365 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.106197 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.074199 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.191632
Printed all double excitations greater than 0.057247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1845 %
Double Excitation Contribution : 7.8155 %
||T1||/||T2|| : 3.4344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.248796 |
| 1 2 | 2 1 | 12 | | 0.875046 |
| 1 2 | 3 1 | 13 | | 0.264557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.081660 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.064531 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.087646 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.069365 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.098644 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.066038 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.073564 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.059219 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.082544 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.059510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.192025
Printed all double excitations greater than 0.055913
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1685366741 4.5861161920
2 0.2478696519 6.7448763326
3 0.2565396794 6.9807997804
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.988855451893869
@@ 2 2 -106.909522474051442
@@ 2 3 -106.900852446613030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8095 %
Double Excitation Contribution (+/-): 1.0120 % / 2.1785 %
||T1||/||T2|| : 5.5085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.917595 |
| 1 2 | 2 1 | 12 | | -0.306779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.045564 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.040583 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.052782 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.036979 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.041961 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.047892 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.037534 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.042831 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.046249 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.043778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9745 %
Double Excitation Contribution (+/-): 0.9972 % / 2.0283 %
||T1||/||T2|| : 5.6615
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 | 6 | | 0.919374 |
| 2 1 | 2 2 | 7 | | 0.328142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039093 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.042507 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.045904 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.037542 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041050 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.042123 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.045458 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.053091 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.038003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1463 %
Double Excitation Contribution (+/-): 0.9112 % / 1.9425 %
||T1||/||T2|| : 5.8345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.268817 |
| 1 2 | 2 1 | 12 | | 0.882232 |
| 1 2 | 3 1 | 13 | | 0.282724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.041078 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.040606 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.034256 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.045874 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.036754 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036384 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.041356 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.037439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197126
Printed all double excitations greater than 0.033786
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1688297512 4.5940912258
2 0.2488633807 6.7719170677
3 0.2602974781 7.0830546851
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.988562374788188
@@ 3 2 -106.908528745290752
@@ 3 3 -106.897094647892018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2182 %
Double Excitation Contribution : 8.7818 %
||T1||/||T2|| : 3.2229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.896248 |
| 1 3 | 2 1 | 14 | | -0.284281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.082124 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.073433 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.090409 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.060060 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.097504 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.087427 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.103510 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066708 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.094136 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.065814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191016
Printed all double excitations greater than 0.059268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8068 %
Double Excitation Contribution : 8.1932 %
||T1||/||T2|| : 3.3474
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 | 6 | | 0.901720 |
| 3 1 | 2 2 | 7 | | 0.309129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.080766 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.066743 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.089365 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060665 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.088667 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.069808 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.091158 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060673 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.106197 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.074199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.191632
Printed all double excitations greater than 0.057247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1845 %
Double Excitation Contribution : 7.8155 %
||T1||/||T2|| : 3.4344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.248796 |
| 1 3 | 2 1 | 14 | | 0.875046 |
| 1 3 | 3 1 | 15 | | 0.264557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.081660 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.064531 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.073564 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.059219 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.082544 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.059510 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.087646 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.069365 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.098644 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.066038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.192025
Printed all double excitations greater than 0.055913
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1685366741 4.5861161920
2 0.2478696519 6.7448763326
3 0.2565396794 6.9807997804
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.988855451893869
@@ 3 2 -106.909522474051442
@@ 3 3 -106.900852446613030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8095 %
Double Excitation Contribution (+/-): 1.0120 % / 2.1785 %
||T1||/||T2|| : 5.5085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.917595 |
| 1 3 | 2 1 | 14 | | -0.306779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.041961 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.037534 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.046249 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.045564 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.040583 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.052782 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.047892 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.043778 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.036979 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.042831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9745 %
Double Excitation Contribution (+/-): 0.9972 % / 2.0283 %
||T1||/||T2|| : 5.6615
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 | 6 | | 0.919374 |
| 3 1 | 2 2 | 7 | | 0.328142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041050 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.045458 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039093 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.042507 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.045904 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.053091 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.038003 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.037542 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.042123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1463 %
Double Excitation Contribution (+/-): 0.9112 % / 1.9425 %
||T1||/||T2|| : 5.8345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.268817 |
| 1 3 | 2 1 | 14 | | 0.882232 |
| 1 3 | 3 1 | 15 | | 0.282724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.041078 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.036754 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.041356 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.040606 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.034256 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.045874 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.037439 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197126
Printed all double excitations greater than 0.033786
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2350390354 6.3957374966
2 0.2366800448 6.4403916345
3 0.3330458640 9.0626389656
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.922353090579023
@@ 4 2 -106.920712081157603
@@ 4 3 -106.824346261951064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4978 %
Double Excitation Contribution : 8.5022 %
||T1||/||T2|| : 3.2805
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 | 10 | | 0.638554 |
| 2 3 | 2 1 | 11 | | 0.211770 |
| 3 2 | 1 1 | 5 | | 0.638575 |
| 3 2 | 2 1 | 6 | | 0.211777 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.069774 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.072089 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.063099 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.063882 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.063101 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063740 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.063880 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063738 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.069772 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.072087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191309
Printed all double excitations greater than 0.058317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9128 %
Double Excitation Contribution : 8.0872 %
||T1||/||T2|| : 3.3712
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 | 10 | | 0.640777 |
| 2 3 | 2 1 | 11 | | 0.210171 |
| 3 2 | 1 1 | 5 | | -0.640728 |
| 3 2 | 2 1 | 6 | | -0.210155 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | 0.061980 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071831 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.061985 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.064171 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | 0.061980 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063974 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.064175 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063978 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.061985 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191742
Printed all double excitations greater than 0.056876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5363 %
Double Excitation Contribution : 8.4637 %
||T1||/||T2|| : 3.2886
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 | 10 | | -0.210551 |
| 2 3 | 2 1 | 11 | | 0.638565 |
| 3 2 | 1 1 | 5 | | -0.210575 |
| 3 2 | 2 1 | 6 | | 0.638638 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.064352 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.071428 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.063840 |
| 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.059978 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.061027 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.063833 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.064345 |
| 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.059971 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.061022 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.071421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058185
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2341155714 6.3706087633
2 0.2361512227 6.4260016523
3 0.3325471542 9.0490683796
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.923276554566598
@@ 4 2 -106.921240903289160
@@ 4 3 -106.824844971825300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2003 %
Double Excitation Contribution (+/-): 0.7927 % / 2.0070 %
||T1||/||T2|| : 5.8922
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 | 10 | | 0.654469 |
| 2 3 | 2 1 | 11 | | 0.224702 |
| 3 2 | 1 1 | 5 | | 0.654456 |
| 3 2 | 2 1 | 6 | | 0.224697 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036507 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0345 %
Double Excitation Contribution (+/-): 0.8181 % / 2.1474 %
||T1||/||T2|| : 5.7202
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 | 10 | | -0.657890 |
| 2 3 | 2 1 | 11 | | -0.216929 |
| 3 2 | 1 1 | 5 | | 0.657934 |
| 3 2 | 2 1 | 6 | | 0.216943 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | 0.035240 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.037137 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | -0.035237 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197012
Printed all double excitations greater than 0.034441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8956 %
Double Excitation Contribution (+/-): 0.9672 % / 2.1372 %
||T1||/||T2|| : 5.5868
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 | 10 | | -0.223713 |
| 2 3 | 2 1 | 11 | | 0.653259 |
| 3 2 | 1 1 | 5 | | -0.223670 |
| 3 2 | 2 1 | 6 | | 0.653123 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.035905 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.035913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035239
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1573921259800528
Iter. 1: Coupled cluster CCSD energy : -107.1485132942084562
Iter. 2: Coupled cluster CCSD energy : -107.1508781468961473
Iter. 3: Coupled cluster CCSD energy : -107.1524432669551885
Iter. 4: Coupled cluster CCSD energy : -107.1522803557665640
Iter. 5: Coupled cluster CCSD energy : -107.1521898735197738
Iter. 6: Coupled cluster CCSD energy : -107.1521479742173426
Iter. 7: Coupled cluster CCSD energy : -107.1521300439756317
Iter. 8: Coupled cluster CCSD energy : -107.1521259905006076
Iter. 9: Coupled cluster CCSD energy : -107.1521272312072739
Iter. 10: Coupled cluster CCSD energy : -107.1521275762391099
Iter. 11: Coupled cluster CCSD energy : -107.1521279072787109
Iter. 12: Coupled cluster CCSD energy : -107.1521279064373857
CCSD energy converged to within 0.10D-07 is -107.152127906437
Final 2-norm of the CC vector function: 3.37509533D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9417246535
Total RSTAR energy: -107.1573921260
Total CCSD energy: -107.1521279064
+--------------------------------------------+
! 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: 1334
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 0.2227474204 6.0612656369
2 0.2658999933 7.2355068797
3 0.2851254974 7.7586594585
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.929380486086927
@@ 1 2 -106.886227913116500
@@ 1 3 -106.867002409010539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3609 %
Double Excitation Contribution : 4.6391 %
||T1||/||T2|| : 4.5338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.897573 |
| 1 1 | 2 2 | 14 | | -0.334686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.076147 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070335 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.064439 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.051192 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.064439 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.051192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3217 %
Double Excitation Contribution : 4.6783 %
||T1||/||T2|| : 4.5139
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 | 25 | | 0.634769 |
| 2 2 | 2 1 | 26 | | 0.252956 |
| 3 3 | 1 1 | 30 | | -0.634769 |
| 3 3 | 2 1 | 31 | | -0.252956 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.051957 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.063592 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.046830 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.051957 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.063592 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.046830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0799 %
Double Excitation Contribution : 4.9201 %
||T1||/||T2|| : 4.3960
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 | 25 | | 0.663030 |
| 3 3 | 1 1 | 30 | | 0.663030 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.047346 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.060571 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.048224 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.061507 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.046239 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.046239 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.047346 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.060571 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.048224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.195018
Printed all double excitations greater than 0.044363
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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 0.2188855501 5.9561788008
2 0.2573827650 7.0037413076
3 0.2628200897 7.1516984394
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.933242356371622
@@ 1 2 -106.894745141433063
@@ 1 3 -106.889307816718286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3940 %
Double Excitation Contribution (+/-): 0.4924 % / 1.1136 %
||T1||/||T2|| : 7.8272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.895618 |
| 1 1 | 2 2 | 14 | | -0.351248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.034232 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.035032 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.027288 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.032311 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025628 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.027288 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.032311 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6009 %
Double Excitation Contribution (+/-): 0.5395 % / 0.8596 %
||T1||/||T2|| : 8.3950
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 | 25 | | 0.624925 |
| 2 2 | 2 1 | 26 | | 0.277906 |
| 3 3 | 1 1 | 30 | | 0.624925 |
| 3 3 | 2 1 | 31 | | 0.277906 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.024914 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.025898 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.024914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5113 %
Double Excitation Contribution (+/-): 0.3344 % / 1.1543 %
||T1||/||T2|| : 8.1346
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 | 25 | | -0.638542 |
| 2 2 | 2 1 | 26 | | -0.267143 |
| 3 3 | 1 1 | 30 | | 0.638542 |
| 3 3 | 2 1 | 31 | | 0.267143 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.026053 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.030451 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025297 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025297 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024403
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.2055861700 5.5942842607
2 0.2833764019 7.7110641492
3 0.2917795702 7.9397259892
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.946541736417075
@@ 2 2 -106.868751504499372
@@ 2 3 -106.860348336243348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0760 %
Double Excitation Contribution : 4.9240 %
||T1||/||T2|| : 4.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.897601 |
| 1 2 | 2 1 | 12 | | -0.331589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.053060 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.055099 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.082507 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066320 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.060375 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.064919 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.050881 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3223 %
Double Excitation Contribution : 4.6777 %
||T1||/||T2|| : 4.5142
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 | 6 | | 0.892142 |
| 2 1 | 2 2 | 7 | | 0.371772 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.047720 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.044069 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.065742 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051076 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.063205 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.071505 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068882 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3569 %
Double Excitation Contribution : 4.6431 %
||T1||/||T2|| : 4.5318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.296023 |
| 1 2 | 2 1 | 12 | | 0.857738 |
| 1 2 | 3 1 | 13 | | 0.315783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.051400 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.052229 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.049899 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.047345 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.078336 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065184 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.058698 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.049975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043096
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.2032512662 5.5307482951
2 0.2808140841 7.6413399338
3 0.2867768535 7.8035951424
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.948876640260934
@@ 2 2 -106.871313822344320
@@ 2 3 -106.865351052965352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3858 %
Double Excitation Contribution (+/-): 0.4094 % / 1.2048 %
||T1||/||T2|| : 7.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.899704 |
| 1 2 | 2 1 | 12 | | -0.362514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.025932 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.040635 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.033133 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.029931 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.027211 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.032760 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | (-) 373 | -0.025588 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.027048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4684 %
Double Excitation Contribution (+/-): 0.4065 % / 1.1251 %
||T1||/||T2|| : 8.0181
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 | 6 | | 0.889528 |
| 2 1 | 2 2 | 7 | | 0.392524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.031861 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025221 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.026581 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.031706 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.034941 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034523 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4871 %
Double Excitation Contribution (+/-): 0.3779 % / 1.1351 %
||T1||/||T2|| : 8.0683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.327867 |
| 1 2 | 2 1 | 12 | | 0.843284 |
| 1 2 | 3 1 | 13 | | 0.330202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.025672 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025789 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.035775 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.031497 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.029227 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | (-) 407 | -0.024726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024600
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.2055861700 5.5942842607
2 0.2833764019 7.7110641492
3 0.2917795702 7.9397259892
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.946541736417089
@@ 3 2 -106.868751504499386
@@ 3 3 -106.860348336243348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0760 %
Double Excitation Contribution : 4.9240 %
||T1||/||T2|| : 4.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.897601 |
| 1 3 | 2 1 | 14 | | -0.331589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.064919 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.050881 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.053060 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.055099 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.082507 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066320 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.060375 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3223 %
Double Excitation Contribution : 4.6777 %
||T1||/||T2|| : 4.5142
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 | 6 | | 0.892142 |
| 3 1 | 2 2 | 7 | | 0.371772 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.063205 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050385 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.047720 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.044069 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.065742 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051076 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.071505 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3569 %
Double Excitation Contribution : 4.6431 %
||T1||/||T2|| : 4.5318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.296023 |
| 1 3 | 2 1 | 14 | | 0.857738 |
| 1 3 | 3 1 | 15 | | 0.315783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.051400 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.052229 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.058698 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.049975 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.049899 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.047345 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.078336 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043096
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.2032512662 5.5307482951
2 0.2808140841 7.6413399338
3 0.2867768535 7.8035951424
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.948876640260934
@@ 3 2 -106.871313822344320
@@ 3 3 -106.865351052965352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3858 %
Double Excitation Contribution (+/-): 0.4094 % / 1.2048 %
||T1||/||T2|| : 7.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.899704 |
| 1 3 | 2 1 | 14 | | -0.362514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.032760 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | (-) 436 | -0.025588 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.025932 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.040635 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.033133 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.029931 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.027048 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.027211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4684 %
Double Excitation Contribution (+/-): 0.4065 % / 1.1251 %
||T1||/||T2|| : 8.0181
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 | 6 | | 0.889528 |
| 3 1 | 2 2 | 7 | | 0.392524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.031706 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025181 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.031861 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025221 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.034941 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034523 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.026581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4871 %
Double Excitation Contribution (+/-): 0.3779 % / 1.1351 %
||T1||/||T2|| : 8.0683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.327867 |
| 1 3 | 2 1 | 14 | | 0.843284 |
| 1 3 | 3 1 | 15 | | 0.330202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.025672 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025789 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.029227 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | (-) 470 | -0.024726 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.035775 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.031497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024600
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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 0.2658997498 7.2355002537
2 0.2671892367 7.2705889764
3 0.3676374430 10.0039237111
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.886228156618117
@@ 4 2 -106.884938669745821
@@ 4 3 -106.784490463450524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9778 %
Double Excitation Contribution : 5.0222 %
||T1||/||T2|| : 4.3488
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 | 10 | | 0.633627 |
| 2 3 | 2 1 | 11 | | 0.252492 |
| 3 2 | 1 1 | 5 | | 0.633626 |
| 3 2 | 2 1 | 6 | | 0.252492 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.057744 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.046406 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.046940 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.046940 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.057744 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.046406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194913
Printed all double excitations greater than 0.044820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2568 %
Double Excitation Contribution : 4.7432 %
||T1||/||T2|| : 4.4814
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 | 10 | | 0.634933 |
| 2 3 | 2 1 | 11 | | 0.252108 |
| 3 2 | 1 1 | 5 | | -0.634932 |
| 3 2 | 2 1 | 6 | | -0.252107 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.056893 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | -0.046228 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.046716 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.046716 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.056893 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.046228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195199
Printed all double excitations greater than 0.043558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1177 %
Double Excitation Contribution : 4.8823 %
||T1||/||T2|| : 4.4139
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 | 10 | | -0.265748 |
| 2 3 | 2 1 | 11 | | 0.629635 |
| 3 2 | 1 1 | 5 | | -0.265760 |
| 3 2 | 2 1 | 6 | | 0.629662 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.057787 |
| 4 1 1 1 | 2 3 1 2 | 2 15 | 774 | 0.045580 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.047357 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.047354 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.057785 |
| 3 2 2 2 | 5 3 1 1 | 9 27 | 949 | 0.045578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195057
Printed all double excitations greater than 0.044192
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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 0.2628150962 7.1515625593
2 0.2666619228 7.2562400366
3 0.3663965842 9.9701582248
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.889312810222066
@@ 4 2 -106.885465983597982
@@ 4 3 -106.785731322277385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5112 %
Double Excitation Contribution (+/-): 0.3344 % / 1.1544 %
||T1||/||T2|| : 8.1343
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 | 10 | | 0.638538 |
| 2 3 | 2 1 | 11 | | 0.267146 |
| 3 2 | 1 1 | 5 | | 0.638538 |
| 3 2 | 2 1 | 6 | | 0.267146 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.028487 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4306 %
Double Excitation Contribution (+/-): 0.3446 % / 1.2248 %
||T1||/||T2|| : 7.9195
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 | 10 | | -0.644785 |
| 2 3 | 2 1 | 11 | | -0.257219 |
| 3 2 | 1 1 | 5 | | 0.644785 |
| 3 2 | 2 1 | 6 | | 0.257219 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.029248 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3946 %
Double Excitation Contribution (+/-): 0.3977 % / 1.2078 %
||T1||/||T2|| : 7.8287
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 | 10 | | -0.283241 |
| 2 3 | 2 1 | 11 | | 0.633014 |
| 3 2 | 1 1 | 5 | | -0.283239 |
| 3 2 | 2 1 | 6 | | 0.633010 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.028334 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.028334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025341
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1521279064373857
Iter. 1: Coupled cluster CC3 energy : -107.1564721821144275
Iter. 2: Coupled cluster CC3 energy : -107.1558923718050949
Iter. 3: Coupled cluster CC3 energy : -107.1560485430699998
Iter. 4: Coupled cluster CC3 energy : -107.1561131079229483
Iter. 5: Coupled cluster CC3 energy : -107.1561314599286163
Iter. 6: Coupled cluster CC3 energy : -107.1561303572986219
Iter. 7: Coupled cluster CC3 energy : -107.1561299180430638
Iter. 8: Coupled cluster CC3 energy : -107.1561299374577771
Iter. 9: Coupled cluster CC3 energy : -107.1561298821407888
Iter. 10: Coupled cluster CC3 energy : -107.1561299606565854
Iter. 11: Coupled cluster CC3 energy : -107.1561299699514791
CC3 energy converged to within 0.10D-07 is -107.156129969951
Final 2-norm of the CC vector function: 1.39980794D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9417246535
Total RSTAR energy: -107.1521279064
Total CC3 energy: -107.1561299700
+--------------------------------------------+
! 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: 1334
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= 0.285125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2180545869 5.9335671417
2 0.2655394115 7.2256949494
3 0.2792138953 7.5977965831
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.938075383095267
@@ 1 2 -106.890590558444785
@@ 1 3 -106.876916074602420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9986 %
Double Excitation Contribution : 10.0014 %
||T1||/||T2|| : 2.9998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.875353 |
| 1 1 | 2 2 | 14 | | -0.314663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.119937 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069743 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.088963 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.083466 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.103166 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.088963 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.083466 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.103166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.189735
Printed all double excitations greater than 0.063250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6731 %
Double Excitation Contribution : 8.3269 %
||T1||/||T2|| : 3.3180
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 | 25 | | 0.620841 |
| 2 2 | 2 1 | 26 | | 0.252220 |
| 3 3 | 1 1 | 30 | | -0.620841 |
| 3 3 | 2 1 | 31 | | -0.252220 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.065758 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.065758 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.061442 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.082050 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085370 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062509 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062509 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.061442 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.082050 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191492
Printed all double excitations greater than 0.057713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1529 %
Double Excitation Contribution : 10.8471 %
||T1||/||T2|| : 2.8669
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 | 25 | | 0.638175 |
| 3 3 | 1 1 | 30 | | 0.638175 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.065993 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081131 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084596 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.124408 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074445 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072289 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074445 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072289 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.065993 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081131 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.188842
Printed all double excitations greater than 0.065870
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= 0.279214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218093 5.934606
2 0.265552 7.226045
3 0.279259 7.599017
Converged root to diff. -0.000045 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.876871234679072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0341 %
Double Excitation Contribution : 9.9659 %
||T1||/||T2|| : 3.0057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.875526 |
| 1 1 | 2 2 | 14 | | -0.314717 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.119723 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069764 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.088660 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.083242 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102992 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.088660 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.083242 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.189773
Printed all double excitations greater than 0.063138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6916 %
Double Excitation Contribution : 8.3084 %
||T1||/||T2|| : 3.3220
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 | 25 | | 0.620904 |
| 2 2 | 2 1 | 26 | | 0.252255 |
| 3 3 | 1 1 | 30 | | -0.620904 |
| 3 3 | 2 1 | 31 | | -0.252255 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.065635 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.065635 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.061318 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081915 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085286 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062420 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062420 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.061318 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.081915 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191511
Printed all double excitations greater than 0.057649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1918 %
Double Excitation Contribution : 10.8082 %
||T1||/||T2|| : 2.8727
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 | 25 | | 0.638315 |
| 3 3 | 1 1 | 30 | | 0.638315 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.065833 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.080959 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084494 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.124022 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074242 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072173 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074242 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072173 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.065833 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080959 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.188883
Printed all double excitations greater than 0.065752
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= 0.265552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218190 5.937242
2 0.265588 7.227014
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.890542081256115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1139 %
Double Excitation Contribution : 9.8861 %
||T1||/||T2|| : 3.0191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.875906 |
| 1 1 | 2 2 | 14 | | -0.314909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.119247 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069822 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.087982 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.082723 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102591 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.087982 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.082723 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.189857
Printed all double excitations greater than 0.062884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7343 %
Double Excitation Contribution : 8.2657 %
||T1||/||T2|| : 3.3314
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 | 25 | | 0.621059 |
| 2 2 | 2 1 | 26 | | 0.252296 |
| 3 3 | 1 1 | 30 | | -0.621059 |
| 3 3 | 2 1 | 31 | | -0.252296 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.065377 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.065377 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.061036 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081607 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085100 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062221 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062221 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.061036 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.081607 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191556
Printed all double excitations greater than 0.057500
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218495 5.945545
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218494 5.945522
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.937636050672509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3746 %
Double Excitation Contribution : 9.6254 %
||T1||/||T2|| : 3.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.876924 |
| 1 1 | 2 2 | 14 | | -0.316082 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.117643 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069965 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.085730 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.081007 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.101245 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.085730 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.081007 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.101245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190131
Printed all double excitations greater than 0.062050
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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= 0.262820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2157561947 5.8710247093
2 0.2590355119 7.0487148383
3 0.2636101924 7.1731982261
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.940373775266309
@@ 1 2 -106.897094458053303
@@ 1 3 -106.892519777585861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1035 %
Double Excitation Contribution (+/-): 1.4839 % / 2.4126 %
||T1||/||T2|| : 4.9663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.892771 |
| 1 1 | 2 2 | 14 | | -0.335789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.054583 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.043045 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.044207 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040127 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.041558 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047310 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052106 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.043045 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.044207 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040127 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.041558 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047310 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2290 %
Double Excitation Contribution (+/-): 1.3362 % / 1.4348 %
||T1||/||T2|| : 5.9235
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 | 25 | | 0.623004 |
| 2 2 | 2 1 | 26 | | 0.277062 |
| 3 3 | 1 1 | 30 | | 0.623004 |
| 3 3 | 2 1 | 31 | | 0.277062 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034959 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.053715 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035302 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035302 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0701 %
Double Excitation Contribution (+/-): 0.6911 % / 2.2389 %
||T1||/||T2|| : 5.7559
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 | 25 | | -0.633489 |
| 2 2 | 2 1 | 26 | | -0.266829 |
| 3 3 | 1 1 | 30 | | 0.633489 |
| 3 3 | 2 1 | 31 | | 0.266829 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036435 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.057878 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038081 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037367 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038081 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037367 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034234
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= 0.263610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215764 5.871241
2 0.259042 7.048885
3 0.263616 7.173367
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.892513572576888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1035 %
Double Excitation Contribution (+/-): 1.4839 % / 2.4126 %
||T1||/||T2|| : 4.9663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.892771 |
| 1 1 | 2 2 | 14 | | -0.335789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.054583 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.043045 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.044207 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040127 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.041558 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047310 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052106 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.043045 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.044207 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040127 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.041558 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047310 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2290 %
Double Excitation Contribution (+/-): 1.3362 % / 1.4348 %
||T1||/||T2|| : 5.9235
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 | 25 | | 0.623004 |
| 2 2 | 2 1 | 26 | | 0.277062 |
| 3 3 | 1 1 | 30 | | 0.623004 |
| 3 3 | 2 1 | 31 | | 0.277062 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034959 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.053715 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035302 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035302 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0701 %
Double Excitation Contribution (+/-): 0.6911 % / 2.2389 %
||T1||/||T2|| : 5.7559
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 | 25 | | -0.633489 |
| 2 2 | 2 1 | 26 | | -0.266829 |
| 3 3 | 1 1 | 30 | | 0.633489 |
| 3 3 | 2 1 | 31 | | 0.266829 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036435 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.057878 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038081 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037367 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038081 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037367 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034234
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= 0.259042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215785 5.871811
2 0.259044 7.048950
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.897085804707217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1132 %
Double Excitation Contribution (+/-): 1.4798 % / 2.4070 %
||T1||/||T2|| : 4.9727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.892824 |
| 1 1 | 2 2 | 14 | | -0.335786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.054508 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.042956 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.044116 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040060 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.041490 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047256 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052050 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.042956 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.044116 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040060 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.041490 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047256 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196075
Printed all double excitations greater than 0.039430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2338 %
Double Excitation Contribution (+/-): 1.3335 % / 1.4328 %
||T1||/||T2|| : 5.9288
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 | 25 | | 0.623027 |
| 2 2 | 2 1 | 26 | | 0.277050 |
| 3 3 | 1 1 | 30 | | 0.623027 |
| 3 3 | 2 1 | 31 | | 0.277050 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034929 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.053627 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035256 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035256 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197214
Printed all double excitations greater than 0.033264
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215999 5.877640
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216001 5.877696
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.940128599485078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2238 %
Double Excitation Contribution (+/-): 1.4274 % / 2.3488 %
||T1||/||T2|| : 5.0479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.893095 |
| 1 1 | 2 2 | 14 | | -0.336448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.053815 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.041804 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.043099 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.039161 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.040709 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046573 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051411 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.041804 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.043099 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.039161 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.040709 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046573 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038865
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.291780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2026298799 5.5138395135
2 0.2818075432 7.6683733308
3 0.2924202506 7.9571597909
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.953500090082599
@@ 2 2 -106.874322426768430
@@ 2 3 -106.863709719313533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0301 %
Double Excitation Contribution : 9.9699 %
||T1||/||T2|| : 3.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.874543 |
| 1 2 | 2 1 | 12 | | -0.316514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.093170 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.090310 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116905 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065195 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.087483 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.101207 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.082870 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.101676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9019 %
Double Excitation Contribution : 9.0981 %
||T1||/||T2|| : 3.1609
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 | 6 | | 0.868939 |
| 2 1 | 2 2 | 7 | | 0.368971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.086345 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.078142 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.098398 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.082511 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.075930 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096372 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.106632 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2229 %
Double Excitation Contribution : 8.7771 %
||T1||/||T2|| : 3.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.279339 |
| 1 2 | 2 1 | 12 | | 0.842211 |
| 1 2 | 3 1 | 13 | | 0.305762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.082983 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.084597 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.077135 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.106689 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064603 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.075693 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.068251 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.087734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191021
Printed all double excitations greater than 0.059252
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= 0.292420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202627 5.513760
2 0.281806 7.668329
3 0.292419 7.957134
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.863710665794812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0301 %
Double Excitation Contribution : 9.9699 %
||T1||/||T2|| : 3.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.874544 |
| 1 2 | 2 1 | 12 | | -0.316509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.093170 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.090310 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116905 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065195 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.087483 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.101207 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.082870 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.101676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9019 %
Double Excitation Contribution : 9.0981 %
||T1||/||T2|| : 3.1609
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 | 6 | | 0.868939 |
| 2 1 | 2 2 | 7 | | 0.368971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.086345 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.078142 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.098398 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.082511 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.075930 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096372 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.106632 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2229 %
Double Excitation Contribution : 8.7771 %
||T1||/||T2|| : 3.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.279335 |
| 1 2 | 2 1 | 12 | | 0.842213 |
| 1 2 | 3 1 | 13 | | 0.305761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.082983 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.084597 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.077135 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.106690 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064603 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.075693 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.068251 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.087735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191021
Printed all double excitations greater than 0.059252
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= 0.281806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202681 5.515230
2 0.281842 7.669318
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.874287716245632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0816 %
Double Excitation Contribution : 9.9184 %
||T1||/||T2|| : 3.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.874801 |
| 1 2 | 2 1 | 12 | | -0.316597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.092795 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.090016 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116662 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065230 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.087029 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.100871 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.082522 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.101410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.189823
Printed all double excitations greater than 0.062987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9439 %
Double Excitation Contribution : 9.0561 %
||T1||/||T2|| : 3.1690
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 | 6 | | 0.869171 |
| 2 1 | 2 2 | 7 | | 0.368992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.085994 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.077857 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.098175 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.082123 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.075631 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096145 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.106374 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190729
Printed all double excitations greater than 0.060187
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203069 5.525801
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203068 5.525766
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.953061789931752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4558 %
Double Excitation Contribution : 9.5442 %
||T1||/||T2|| : 3.0786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.876493 |
| 1 2 | 2 1 | 12 | | -0.317694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.090037 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.087879 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.114894 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065447 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.083627 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.098394 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.079900 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.099356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.190217
Printed all double excitations greater than 0.061787
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.286777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2013284573 5.4784260028
2 0.2801787608 7.6240519065
3 0.2879898240 7.8366017505
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.954801512694772
@@ 2 2 -106.875951209190518
@@ 2 3 -106.868140145913429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3600 %
Double Excitation Contribution (+/-): 1.0813 % / 2.5587 %
||T1||/||T2|| : 5.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.895013 |
| 1 2 | 2 1 | 12 | | -0.346709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.046321 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.044909 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058946 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.041999 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.044696 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.051328 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039242 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042397 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046597 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051977 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.045349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7225 %
Double Excitation Contribution (+/-): 0.9972 % / 2.2803 %
||T1||/||T2|| : 5.4324
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 | 6 | | 0.884805 |
| 2 1 | 2 2 | 7 | | 0.392225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039958 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037659 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041067 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048961 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.039763 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041801 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.036569 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038500 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044073 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048976 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.053762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196695
Printed all double excitations greater than 0.036208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8644 %
Double Excitation Contribution (+/-): 0.9213 % / 2.2144 %
||T1||/||T2|| : 5.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.307904 |
| 1 2 | 2 1 | 12 | | 0.845241 |
| 1 2 | 3 1 | 13 | | 0.324402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.041920 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.039497 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.037853 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.050230 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.038069 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036898 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044267 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.036959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196839
Printed all double excitations greater than 0.035415
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= 0.287990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201314 5.478044
2 0.280189 7.624341
3 0.288000 7.836876
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.868130072453766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3572 %
Double Excitation Contribution (+/-): 1.0821 % / 2.5607 %
||T1||/||T2|| : 5.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.895015 |
| 1 2 | 2 1 | 12 | | -0.346668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.046353 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.044925 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058956 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.042031 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.044728 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.051343 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039266 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042423 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046607 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051996 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.045364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7225 %
Double Excitation Contribution (+/-): 0.9972 % / 2.2803 %
||T1||/||T2|| : 5.4324
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 | 6 | | 0.884803 |
| 2 1 | 2 2 | 7 | | 0.392225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039958 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037659 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041066 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048961 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.039763 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041801 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.036569 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038500 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044073 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048976 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.053762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196695
Printed all double excitations greater than 0.036208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8644 %
Double Excitation Contribution (+/-): 0.9213 % / 2.2144 %
||T1||/||T2|| : 5.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.307883 |
| 1 2 | 2 1 | 12 | | 0.845246 |
| 1 2 | 3 1 | 13 | | 0.324399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.041920 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.039496 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.037853 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.050229 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.038069 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036898 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044266 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.036958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196839
Printed all double excitations greater than 0.035415
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= 0.280189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201351 5.479044
2 0.280211 7.624916
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.875919450207803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3746 %
Double Excitation Contribution (+/-): 1.0760 % / 2.5494 %
||T1||/||T2|| : 5.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.895082 |
| 1 2 | 2 1 | 12 | | -0.346720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.046189 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.044797 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058856 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.041828 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.044543 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.051200 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039111 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042281 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046489 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051884 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.045220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196341
Printed all double excitations greater than 0.038081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7339 %
Double Excitation Contribution (+/-): 0.9934 % / 2.2728 %
||T1||/||T2|| : 5.4422
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 | 6 | | 0.884882 |
| 2 1 | 2 2 | 7 | | 0.392199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039836 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037574 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040987 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048889 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.039638 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041675 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.036471 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038410 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043998 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048900 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.053654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196707
Printed all double excitations greater than 0.036145
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201682 5.488055
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201685 5.488134
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.954444742489017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5382 %
Double Excitation Contribution (+/-): 1.0177 % / 2.4441 %
||T1||/||T2|| : 5.2808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.895532 |
| 1 2 | 2 1 | 12 | | -0.347755 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.044649 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.043572 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.057870 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.039872 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.042807 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.049853 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.037592 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040935 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.045323 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.050796 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.043885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196508
Printed all double excitations greater than 0.037212
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.291780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2026298799 5.5138395135
2 0.2818075432 7.6683733308
3 0.2924202506 7.9571597909
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.953500090082599
@@ 3 2 -106.874322426768430
@@ 3 3 -106.863709719313547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0301 %
Double Excitation Contribution : 9.9699 %
||T1||/||T2|| : 3.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.874543 |
| 1 3 | 2 1 | 14 | | -0.316514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.087483 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.082870 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.101676 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.093170 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.090310 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116905 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065195 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.101207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9019 %
Double Excitation Contribution : 9.0981 %
||T1||/||T2|| : 3.1609
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 | 6 | | 0.868939 |
| 3 1 | 2 2 | 7 | | 0.368971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.082511 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.075930 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096372 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.086345 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.078142 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.098398 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.106632 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2229 %
Double Excitation Contribution : 8.7771 %
||T1||/||T2|| : 3.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.279339 |
| 1 3 | 2 1 | 14 | | 0.842211 |
| 1 3 | 3 1 | 15 | | 0.305762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.082983 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.075693 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.068251 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.087734 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.084597 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.077135 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.106689 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191021
Printed all double excitations greater than 0.059252
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= 0.292420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202627 5.513760
2 0.281806 7.668329
3 0.292419 7.957134
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.863710665794812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0301 %
Double Excitation Contribution : 9.9699 %
||T1||/||T2|| : 3.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.874544 |
| 1 3 | 2 1 | 14 | | -0.316509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.087483 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.082870 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.101676 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.093170 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.090310 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116905 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065195 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.101207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9019 %
Double Excitation Contribution : 9.0981 %
||T1||/||T2|| : 3.1609
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 | 6 | | 0.868939 |
| 3 1 | 2 2 | 7 | | 0.368971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.082511 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.075930 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096372 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.086345 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.078142 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.098398 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.106632 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2229 %
Double Excitation Contribution : 8.7771 %
||T1||/||T2|| : 3.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.279335 |
| 1 3 | 2 1 | 14 | | 0.842213 |
| 1 3 | 3 1 | 15 | | 0.305761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.082983 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.075693 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.068251 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.087735 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.084597 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.077135 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.106690 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191021
Printed all double excitations greater than 0.059252
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= 0.281806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202681 5.515230
2 0.281842 7.669318
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.874287716245632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0816 %
Double Excitation Contribution : 9.9184 %
||T1||/||T2|| : 3.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.874801 |
| 1 3 | 2 1 | 14 | | -0.316597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.087029 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.082522 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.101410 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.092795 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.090016 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116662 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065230 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.100871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.189823
Printed all double excitations greater than 0.062987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9439 %
Double Excitation Contribution : 9.0561 %
||T1||/||T2|| : 3.1690
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 | 6 | | 0.869171 |
| 3 1 | 2 2 | 7 | | 0.368992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.082123 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.075631 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096145 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.085994 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.077857 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.098175 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.106374 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190729
Printed all double excitations greater than 0.060187
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203069 5.525801
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203068 5.525766
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.953061789931752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4558 %
Double Excitation Contribution : 9.5442 %
||T1||/||T2|| : 3.0786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.876493 |
| 1 3 | 2 1 | 14 | | -0.317694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.083627 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.079900 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.099356 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.090037 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.087879 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.114894 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065447 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.098394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.190217
Printed all double excitations greater than 0.061787
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.286777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2013284573 5.4784260028
2 0.2801787608 7.6240519065
3 0.2879898240 7.8366017505
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.954801512694772
@@ 3 2 -106.875951209190518
@@ 3 3 -106.868140145913429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3600 %
Double Excitation Contribution (+/-): 1.0813 % / 2.5587 %
||T1||/||T2|| : 5.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.895013 |
| 1 3 | 2 1 | 14 | | -0.346709 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.044696 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042397 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051977 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.046321 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.044909 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058946 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.051328 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.045349 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.041999 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046597 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7225 %
Double Excitation Contribution (+/-): 0.9972 % / 2.2803 %
||T1||/||T2|| : 5.4324
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 | 6 | | 0.884805 |
| 3 1 | 2 2 | 7 | | 0.392225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041801 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038500 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048976 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039958 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037659 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041067 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048961 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.053762 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.039763 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.036569 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196695
Printed all double excitations greater than 0.036208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8644 %
Double Excitation Contribution (+/-): 0.9213 % / 2.2144 %
||T1||/||T2|| : 5.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.307904 |
| 1 3 | 2 1 | 14 | | 0.845241 |
| 1 3 | 3 1 | 15 | | 0.324402 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.041920 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.038069 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044267 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.039497 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.037853 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.050230 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.036959 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196839
Printed all double excitations greater than 0.035415
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= 0.287990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201314 5.478044
2 0.280189 7.624341
3 0.288000 7.836876
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.868130072453766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3572 %
Double Excitation Contribution (+/-): 1.0821 % / 2.5607 %
||T1||/||T2|| : 5.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.895015 |
| 1 3 | 2 1 | 14 | | -0.346668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.044728 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042423 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051996 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.046353 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.044925 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058956 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.051343 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.045364 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.042031 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046607 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7225 %
Double Excitation Contribution (+/-): 0.9972 % / 2.2803 %
||T1||/||T2|| : 5.4324
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 | 6 | | 0.884803 |
| 3 1 | 2 2 | 7 | | 0.392225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041801 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038500 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048976 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039958 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037659 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041066 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048961 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.053762 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.039763 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.036569 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196695
Printed all double excitations greater than 0.036208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8644 %
Double Excitation Contribution (+/-): 0.9213 % / 2.2144 %
||T1||/||T2|| : 5.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.307883 |
| 1 3 | 2 1 | 14 | | 0.845246 |
| 1 3 | 3 1 | 15 | | 0.324399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.041920 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.038069 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044266 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.039496 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.037853 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.050229 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.036958 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196839
Printed all double excitations greater than 0.035415
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= 0.280189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201351 5.479044
2 0.280211 7.624916
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.875919450207803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3746 %
Double Excitation Contribution (+/-): 1.0760 % / 2.5494 %
||T1||/||T2|| : 5.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.895082 |
| 1 3 | 2 1 | 14 | | -0.346720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.044543 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042281 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051884 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.046189 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.044797 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058856 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.051200 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.045220 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.041828 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046489 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196341
Printed all double excitations greater than 0.038081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7339 %
Double Excitation Contribution (+/-): 0.9934 % / 2.2728 %
||T1||/||T2|| : 5.4422
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 | 6 | | 0.884882 |
| 3 1 | 2 2 | 7 | | 0.392199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041675 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038410 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048900 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039836 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037574 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040987 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048889 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.053654 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.039638 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.036471 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196707
Printed all double excitations greater than 0.036145
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201682 5.488055
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201685 5.488134
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.954444742489017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5382 %
Double Excitation Contribution (+/-): 1.0177 % / 2.4441 %
||T1||/||T2|| : 5.2808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.895532 |
| 1 3 | 2 1 | 14 | | -0.347755 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.042807 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040935 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.050796 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.044649 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.043572 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.057870 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.049853 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.043885 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.039872 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.045323 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.037592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196508
Printed all double excitations greater than 0.037212
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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= 0.367637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2652921248 7.2189659353
2 0.2668423589 7.2611499513
3 0.3661531462 9.9635339416
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.890837845169941
@@ 4 2 -106.889287611060155
@@ 4 3 -106.789976823728693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5263 %
Double Excitation Contribution : 9.4737 %
||T1||/||T2|| : 3.0912
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 | 10 | | 0.616882 |
| 2 3 | 2 1 | 11 | | 0.250831 |
| 3 2 | 1 1 | 5 | | 0.616882 |
| 3 2 | 2 1 | 6 | | 0.250831 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.064017 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079636 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.062029 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.067134 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.062029 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070039 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.067134 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070039 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.064017 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.190291
Printed all double excitations greater than 0.061559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7388 %
Double Excitation Contribution : 9.2612 %
||T1||/||T2|| : 3.1301
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 | 10 | | 0.618364 |
| 2 3 | 2 1 | 11 | | 0.249656 |
| 3 2 | 1 1 | 5 | | -0.618364 |
| 3 2 | 2 1 | 6 | | -0.249656 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | 0.062114 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.079130 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.062114 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.067168 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | 0.062114 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.070174 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.067168 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070174 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.062114 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190514
Printed all double excitations greater than 0.060865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6064 %
Double Excitation Contribution : 9.3936 %
||T1||/||T2|| : 3.1057
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 | 10 | | -0.259710 |
| 2 3 | 2 1 | 11 | | 0.614518 |
| 3 2 | 1 1 | 5 | | -0.259721 |
| 3 2 | 2 1 | 6 | | 0.614544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.067339 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078800 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.069532 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.061407 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.069529 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.067336 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.061404 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.190375
Printed all double excitations greater than 0.061298
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= 0.366153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265298 7.219117
2 0.266851 7.261373
3 0.366162 9.963779
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.789967802212985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5325 %
Double Excitation Contribution : 9.4675 %
||T1||/||T2|| : 3.0923
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 | 10 | | 0.616907 |
| 2 3 | 2 1 | 11 | | 0.250834 |
| 3 2 | 1 1 | 5 | | 0.616907 |
| 3 2 | 2 1 | 6 | | 0.250834 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.063982 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079612 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.061993 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.067105 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.061993 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070017 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.067105 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070017 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.063982 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.190297
Printed all double excitations greater than 0.061539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7454 %
Double Excitation Contribution : 9.2546 %
||T1||/||T2|| : 3.1314
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 | 10 | | 0.618399 |
| 2 3 | 2 1 | 11 | | 0.249643 |
| 3 2 | 1 1 | 5 | | -0.618399 |
| 3 2 | 2 1 | 6 | | -0.249643 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | 0.062080 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.079108 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.062080 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.067135 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | 0.062080 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.070154 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.067135 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070154 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.062080 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190521
Printed all double excitations greater than 0.060843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6128 %
Double Excitation Contribution : 9.3872 %
||T1||/||T2|| : 3.1069
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 | 10 | | -0.259724 |
| 2 3 | 2 1 | 11 | | 0.614539 |
| 3 2 | 1 1 | 5 | | -0.259735 |
| 3 2 | 2 1 | 6 | | 0.614564 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.067312 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078783 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.069511 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.061383 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.069508 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.067309 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.061380 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061277
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= 0.266851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265589 7.227033
2 0.267118 7.268654
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= 0.267118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265588 7.227014
2 0.267117 7.268636
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.889012506838867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9214 %
Double Excitation Contribution : 9.0786 %
||T1||/||T2|| : 3.1646
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 | 10 | | 0.618332 |
| 2 3 | 2 1 | 11 | | 0.251110 |
| 3 2 | 1 1 | 5 | | 0.618332 |
| 3 2 | 2 1 | 6 | | 0.251110 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.061939 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078228 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.065116 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068485 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.065116 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068485 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.061939 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190705
Printed all double excitations greater than 0.060261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1475 %
Double Excitation Contribution : 8.8525 %
||T1||/||T2|| : 3.2088
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 | 10 | | 0.619876 |
| 2 3 | 2 1 | 11 | | 0.249896 |
| 3 2 | 1 1 | 5 | | -0.619876 |
| 3 2 | 2 1 | 6 | | -0.249896 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | 0.059686 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077716 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.059686 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.065167 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | 0.059686 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068605 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.065167 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068605 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.059686 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190942
Printed all double excitations greater than 0.059506
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265590 7.227065
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.890540202987367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9257 %
Double Excitation Contribution : 9.0743 %
||T1||/||T2|| : 3.1655
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 | 10 | | 0.618337 |
| 2 3 | 2 1 | 11 | | 0.251132 |
| 3 2 | 1 1 | 5 | | 0.618337 |
| 3 2 | 2 1 | 6 | | 0.251132 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.061895 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078212 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.065090 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068469 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.065090 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068469 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.061895 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190710
Printed all double excitations greater than 0.060247
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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= 0.366397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634014590 7.1675183036
2 0.2665523185 7.2532575515
3 0.3653524181 9.9417450212
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.892728510904561
@@ 4 2 -106.889577651423906
@@ 4 3 -106.790777551843149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 0.7316 % / 2.3571 %
||T1||/||T2|| : 5.6014
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 | 10 | | 0.633104 |
| 2 3 | 2 1 | 11 | | 0.266392 |
| 3 2 | 1 1 | 5 | | 0.633104 |
| 3 2 | 2 1 | 6 | | 0.266392 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040386 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7944 %
Double Excitation Contribution (+/-): 0.7635 % / 2.4421 %
||T1||/||T2|| : 5.4951
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 | 10 | | -0.638319 |
| 2 3 | 2 1 | 11 | | -0.258185 |
| 3 2 | 1 1 | 5 | | 0.638319 |
| 3 2 | 2 1 | 6 | | 0.258185 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.041208 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.041208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5368 %
Double Excitation Contribution (+/-): 1.0210 % / 2.4423 %
||T1||/||T2|| : 5.2796
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 | 10 | | -0.276534 |
| 2 3 | 2 1 | 11 | | 0.629085 |
| 3 2 | 1 1 | 5 | | -0.276532 |
| 3 2 | 2 1 | 6 | | 0.629081 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039720 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.039490 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.039490 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037220
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= 0.365352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263392 7.167272
2 0.266543 7.253017
3 0.365353 9.941759
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.790777041667994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 0.7316 % / 2.3572 %
||T1||/||T2|| : 5.6013
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 | 10 | | 0.633109 |
| 2 3 | 2 1 | 11 | | 0.266381 |
| 3 2 | 1 1 | 5 | | 0.633109 |
| 3 2 | 2 1 | 6 | | 0.266381 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040387 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7944 %
Double Excitation Contribution (+/-): 0.7635 % / 2.4421 %
||T1||/||T2|| : 5.4951
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 | 10 | | -0.638319 |
| 2 3 | 2 1 | 11 | | -0.258185 |
| 3 2 | 1 1 | 5 | | 0.638319 |
| 3 2 | 2 1 | 6 | | 0.258185 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.041208 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.041208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5385 %
Double Excitation Contribution (+/-): 1.0202 % / 2.4413 %
||T1||/||T2|| : 5.2810
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 | 10 | | -0.276538 |
| 2 3 | 2 1 | 11 | | 0.629091 |
| 3 2 | 1 1 | 5 | | -0.276536 |
| 3 2 | 2 1 | 6 | | 0.629087 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039712 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.039476 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.039476 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196508
Printed all double excitations greater than 0.037210
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= 0.266543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263614 7.173303
2 0.266811 7.260287
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= 0.266811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263616 7.173360
2 0.266813 7.260344
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.889317222606977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0648 %
Double Excitation Contribution (+/-): 0.6925 % / 2.2427 %
||T1||/||T2|| : 5.7506
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 | 10 | | 0.633606 |
| 2 3 | 2 1 | 11 | | 0.266525 |
| 3 2 | 1 1 | 5 | | 0.633606 |
| 3 2 | 2 1 | 6 | | 0.266525 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039605 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034280 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034280 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9493 %
Double Excitation Contribution (+/-): 0.7221 % / 2.3286 %
||T1||/||T2|| : 5.6373
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 | 10 | | -0.638904 |
| 2 3 | 2 1 | 11 | | -0.258176 |
| 3 2 | 1 1 | 5 | | 0.638904 |
| 3 2 | 2 1 | 6 | | 0.258176 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040420 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196926
Printed all double excitations greater than 0.034933
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263617 7.173371
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.892513423913741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0685 %
Double Excitation Contribution (+/-): 0.6915 % / 2.2400 %
||T1||/||T2|| : 5.7544
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 | 10 | | 0.633619 |
| 2 3 | 2 1 | 11 | | 0.266531 |
| 3 2 | 1 1 | 5 | | 0.633619 |
| 3 2 | 2 1 | 6 | | 0.266531 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039579 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034259 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034259 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034243
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9417246535
Total MP2 energy: -107.1524550009
Total CC2 energy: -107.1573921260
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1817260 | 4.94501 | 39884.236 | 91.49 |
| ^1A1 | 2 | 0.2350382 | 6.39572 | 51584.926 | 92.42 |
| ^1A1 | 3 | 0.2405551 | 6.54584 | 52795.732 | 90.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1804204 | 4.90949 | 39597.709 | 96.66 |
| ^3A1 | 2 | 0.2304562 | 6.27103 | 50579.295 | 97.37 |
| ^3A1 | 3 | 0.2341154 | 6.37060 | 51382.382 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1688298 | 4.59409 | 37053.847 | 91.22 |
| ^1B1 | 2 | 0.2488634 | 6.77192 | 54619.198 | 91.81 |
| ^1B1 | 3 | 0.2602975 | 7.08305 | 57128.693 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1685367 | 4.58612 | 36989.524 | 96.81 |
| ^3B1 | 2 | 0.2478697 | 6.74488 | 54401.100 | 96.97 |
| ^3B1 | 3 | 0.2565397 | 6.98080 | 56303.951 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1688298 | 4.59409 | 37053.847 | 91.22 |
| ^1B2 | 2 | 0.2488634 | 6.77192 | 54619.198 | 91.81 |
| ^1B2 | 3 | 0.2602975 | 7.08305 | 57128.693 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1685367 | 4.58612 | 36989.524 | 96.81 |
| ^3B2 | 2 | 0.2478697 | 6.74488 | 54401.100 | 96.97 |
| ^3B2 | 3 | 0.2565397 | 6.98080 | 56303.951 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2350390 | 6.39574 | 51585.105 | 91.50 |
| ^1A2 | 2 | 0.2366800 | 6.44039 | 51945.265 | 91.91 |
| ^1A2 | 3 | 0.3330459 | 9.06264 | 73095.118 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2341156 | 6.37061 | 51382.428 | 97.20 |
| ^3A2 | 2 | 0.2361512 | 6.42600 | 51829.202 | 97.03 |
| ^3A2 | 3 | 0.3325472 | 9.04907 | 72985.663 | 96.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9756661743
2 ^1A1 -106.9223539083
3 ^1A1 -106.9168370708
1 ^3A1 -106.9769716851
2 ^3A1 -106.9269358972
3 ^3A1 -106.9232767652
1 ^1B1 -106.9885623748
2 ^1B1 -106.9085287453
3 ^1B1 -106.8970946479
1 ^3B1 -106.9888554519
2 ^3B1 -106.9095224741
3 ^3B1 -106.9008524466
1 ^1B2 -106.9885623748
2 ^1B2 -106.9085287453
3 ^1B2 -106.8970946479
1 ^3B2 -106.9888554519
2 ^3B2 -106.9095224741
3 ^3B2 -106.9008524466
1 ^1A2 -106.9223530906
2 ^1A2 -106.9207120812
3 ^1A2 -106.8243462620
1 ^3A2 -106.9232765546
2 ^3A2 -106.9212409033
3 ^3A2 -106.8248449718
Total SCF energy: -106.9417246535
Total RSTAR energy: -107.1573921260
Total CCSD energy: -107.1521279064
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2227474 | 6.06127 | 48887.408 | 95.36 |
| ^1A1 | 2 | 0.2659000 | 7.23551 | 58358.302 | 95.32 |
| ^1A1 | 3 | 0.2851255 | 7.75866 | 62577.813 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2188856 | 5.95618 | 48039.825 | 98.39 |
| ^3A1 | 2 | 0.2573828 | 7.00374 | 56488.987 | 98.60 |
| ^3A1 | 3 | 0.2628201 | 7.15170 | 57682.342 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2055862 | 5.59428 | 45120.948 | 95.08 |
| ^1B1 | 2 | 0.2833764 | 7.71106 | 62193.931 | 95.32 |
| ^1B1 | 3 | 0.2917796 | 7.93973 | 64038.213 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2032513 | 5.53075 | 44608.496 | 98.39 |
| ^3B1 | 2 | 0.2808141 | 7.64134 | 61631.567 | 98.47 |
| ^3B1 | 3 | 0.2867769 | 7.80360 | 62940.244 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2055862 | 5.59428 | 45120.948 | 95.08 |
| ^1B2 | 2 | 0.2833764 | 7.71106 | 62193.931 | 95.32 |
| ^1B2 | 3 | 0.2917796 | 7.93973 | 64038.213 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2032513 | 5.53075 | 44608.496 | 98.39 |
| ^3B2 | 2 | 0.2808141 | 7.64134 | 61631.567 | 98.47 |
| ^3B2 | 3 | 0.2867769 | 7.80360 | 62940.244 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2658997 | 7.23550 | 58358.249 | 94.98 |
| ^1A2 | 2 | 0.2671892 | 7.27059 | 58641.259 | 95.26 |
| ^1A2 | 3 | 0.3676374 | 10.00392 | 80687.092 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2628151 | 7.15156 | 57681.246 | 98.51 |
| ^3A2 | 2 | 0.2666619 | 7.25624 | 58525.527 | 98.43 |
| ^3A2 | 3 | 0.3663966 | 9.97016 | 80414.755 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9293804861
2 ^1A1 -106.8862279131
3 ^1A1 -106.8670024090
1 ^3A1 -106.9332423564
2 ^3A1 -106.8947451414
3 ^3A1 -106.8893078167
1 ^1B1 -106.9465417364
2 ^1B1 -106.8687515045
3 ^1B1 -106.8603483362
1 ^3B1 -106.9488766403
2 ^3B1 -106.8713138223
3 ^3B1 -106.8653510530
1 ^1B2 -106.9465417364
2 ^1B2 -106.8687515045
3 ^1B2 -106.8603483362
1 ^3B2 -106.9488766403
2 ^3B2 -106.8713138223
3 ^3B2 -106.8653510530
1 ^1A2 -106.8862281566
2 ^1A2 -106.8849386697
3 ^1A2 -106.7844904635
1 ^3A2 -106.8893128102
2 ^3A2 -106.8854659836
3 ^3A2 -106.7857313223
Total SCF energy: -106.9417246535
Total RSTAR energy: -107.1521279064
Total CC3 energy: -107.1561299700
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2184939 | 5.94552 | 47953.872 | 90.37 |
| ^1A1 | 2 | 0.2655879 | 7.22701 | 58289.803 | 91.73 |
| ^1A1 | 3 | 0.2792587 | 7.59902 | 61290.207 | 89.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2160014 | 5.87770 | 47406.821 | 96.22 |
| ^3A1 | 2 | 0.2590442 | 7.04895 | 56853.622 | 97.23 |
| ^3A1 | 3 | 0.2636164 | 7.17337 | 57857.111 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2030682 | 5.52577 | 44568.314 | 90.46 |
| ^1B1 | 2 | 0.2818423 | 7.66932 | 61857.224 | 90.94 |
| ^1B1 | 3 | 0.2924193 | 7.95713 | 64178.618 | 91.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2016852 | 5.48813 | 44264.791 | 96.54 |
| ^3B1 | 2 | 0.2802105 | 7.62492 | 61499.100 | 96.73 |
| ^3B1 | 3 | 0.2879999 | 7.83688 | 63208.671 | 96.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2030682 | 5.52577 | 44568.314 | 90.46 |
| ^1B2 | 2 | 0.2818423 | 7.66932 | 61857.224 | 90.94 |
| ^1B2 | 3 | 0.2924193 | 7.95713 | 64178.618 | 91.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2016852 | 5.48813 | 44264.791 | 96.54 |
| ^3B2 | 2 | 0.2802105 | 7.62492 | 61499.100 | 96.73 |
| ^3B2 | 3 | 0.2879999 | 7.83688 | 63208.671 | 96.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2655898 | 7.22707 | 58290.216 | 90.93 |
| ^1A2 | 2 | 0.2671175 | 7.26864 | 58625.506 | 91.15 |
| ^1A2 | 3 | 0.3661622 | 9.96378 | 80363.306 | 90.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2636165 | 7.17337 | 57857.144 | 97.07 |
| ^3A2 | 2 | 0.2668127 | 7.26034 | 58558.629 | 96.95 |
| ^3A2 | 3 | 0.3653529 | 9.94176 | 80185.699 | 96.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9376360507
2 ^1A1 -106.8905420813
3 ^1A1 -106.8768712347
1 ^3A1 -106.9401285995
2 ^3A1 -106.8970858047
3 ^3A1 -106.8925135726
1 ^1B1 -106.9530617899
2 ^1B1 -106.8742877162
3 ^1B1 -106.8637106658
1 ^3B1 -106.9544447425
2 ^3B1 -106.8759194502
3 ^3B1 -106.8681300725
1 ^1B2 -106.9530617899
2 ^1B2 -106.8742877162
3 ^1B2 -106.8637106658
1 ^3B2 -106.9544447425
2 ^3B2 -106.8759194502
3 ^3B2 -106.8681300725
1 ^1A2 -106.8905402030
2 ^1A2 -106.8890125068
3 ^1A2 -106.7899678022
1 ^3A2 -106.8925134239
2 ^3A2 -106.8893172226
3 ^3A2 -106.7907770417
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 581.869 97.962
Date and time (Linux) : Wed Oct 9 16:48:03 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 42 seconds
Total wall time used in DALTON: 1 minute 38 seconds
Date and time (Linux) : Wed Oct 9 16:48:03 2019
Host name : nazare076.cluster
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