loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
1f055f22a6
BSE-PES/Data/diatomics/LIF/DZ/lif_lif-32.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8642 lines
369 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 16:42:39 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**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: 0.09 seconds
Total wall time used in HERMIT: 0.05 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 16:42:39 2019
Host name : nazare066.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
-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 : 0.032 0.007
.-----------------------------------.
| --- 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 16:42:39 2019
Host name : nazare066.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 16:42:39 2019
Host name : nazare066.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -107.1573590248119672
Iter. 1: Coupled cluster CC2 energy : -107.1570740292352184
Iter. 2: Coupled cluster CC2 energy : -107.1605360199963570
Iter. 3: Coupled cluster CC2 energy : -107.1621215498590800
Iter. 4: Coupled cluster CC2 energy : -107.1622912793000921
Iter. 5: Coupled cluster CC2 energy : -107.1622903001075002
Iter. 6: Coupled cluster CC2 energy : -107.1623080142057631
Iter. 7: Coupled cluster CC2 energy : -107.1623168498162073
Iter. 8: Coupled cluster CC2 energy : -107.1623163939072754
Iter. 9: Coupled cluster CC2 energy : -107.1623158712524884
Iter. 10: Coupled cluster CC2 energy : -107.1623156184217862
Iter. 11: Coupled cluster CC2 energy : -107.1623151375335397
Iter. 12: Coupled cluster CC2 energy : -107.1623149847120118
Iter. 13: Coupled cluster CC2 energy : -107.1623150193916416
Iter. 14: Coupled cluster CC2 energy : -107.1623150396769688
Iter. 15: Coupled cluster CC2 energy : -107.1623150645065294
Iter. 16: Coupled cluster CC2 energy : -107.1623150803318083
Iter. 17: Coupled cluster CC2 energy : -107.1623150817819408
CC2 energy converged to within 0.10D-07 is -107.162315081782
Final 2-norm of the CC vector function: 5.09187014D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9417246535
Total MP2 energy: -107.1573590248
Total CC2 energy: -107.1623150818
+--------------------------------------------+
! 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: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1814222273 4.9367499325
2 0.2348895645 6.3916701857
3 0.2404066471 6.5417976402
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.980892854435609
@@ 1 2 -106.927425517311619
@@ 1 3 -106.921908434706069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4846 %
Double Excitation Contribution : 8.5154 %
||T1||/||T2|| : 3.2777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.899254 |
| 1 1 | 2 4 | 38 | | -0.279735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.112016 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.074736 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.082631 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.072910 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.091565 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.061083 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.082631 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.072910 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.091565 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.061083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191295
Printed all double excitations greater than 0.058362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4141 %
Double Excitation Contribution : 7.5859 %
||T1||/||T2|| : 3.4903
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 | 49 | | 0.641569 |
| 2 2 | 2 1 | 50 | | 0.213409 |
| 3 3 | 1 1 | 54 | | -0.641569 |
| 3 3 | 2 1 | 55 | | -0.213409 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.064177 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.064177 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.066787 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.073850 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.074156 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062270 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062270 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.066787 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.073850 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.074156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.192265
Printed all double excitations greater than 0.055085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6190 %
Double Excitation Contribution : 9.3810 %
||T1||/||T2|| : 3.1080
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 | 49 | | 0.650220 |
| 3 3 | 1 1 | 54 | | 0.650220 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.063413 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.063413 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.068695 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.071669 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.073486 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.117705 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062703 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062703 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.068695 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.071669 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.190388
Printed all double excitations greater than 0.061257
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1801414632 4.9018985669
2 0.2302967159 6.2666924176
3 0.2339657534 6.3665320071
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.982173618596391
@@ 1 2 -106.932018365921792
@@ 1 3 -106.928349328403854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6515 %
Double Excitation Contribution (+/-): 1.2450 % / 2.1034 %
||T1||/||T2|| : 5.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.916893 |
| 1 1 | 2 4 | 38 | | -0.297945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.053617 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.038456 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.037481 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.041595 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.036741 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.043372 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.046587 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.037481 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.041595 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.036741 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.043372 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.046587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3645 %
Double Excitation Contribution (+/-): 1.1960 % / 1.4395 %
||T1||/||T2|| : 6.0782
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 | 49 | | 0.646632 |
| 2 2 | 2 1 | 50 | | 0.237709 |
| 3 3 | 1 1 | 54 | | 0.646632 |
| 3 3 | 2 1 | 55 | | 0.237709 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035263 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.052167 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.032468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1993 %
Double Excitation Contribution (+/-): 0.7929 % / 2.0078 %
||T1||/||T2|| : 5.8911
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 | 49 | | 0.654260 |
| 2 2 | 2 1 | 50 | | 0.225301 |
| 3 3 | 1 1 | 54 | | -0.654260 |
| 3 3 | 2 1 | 55 | | -0.225301 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036327 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.058102 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197179
Printed all double excitations greater than 0.033471
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1687058584 4.5907199316
2 0.2485550506 6.7635269788
3 0.2602158897 7.0808345534
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.993609223375771
@@ 2 2 -106.913760031198521
@@ 2 3 -106.902099192037511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2105 %
Double Excitation Contribution : 8.7895 %
||T1||/||T2|| : 3.2214
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 | 21 | | 0.896380 |
| 1 2 | 2 1 | 22 | | -0.283695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.094160 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.065826 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.097567 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.087500 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.103505 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066712 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.082179 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.073496 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.090407 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.060064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191008
Printed all double excitations greater than 0.059294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8036 %
Double Excitation Contribution : 8.1964 %
||T1||/||T2|| : 3.3467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.901375 |
| 2 1 | 2 4 | 17 | | 0.310122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.088654 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.069826 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.091097 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060640 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.080754 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.066752 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.089304 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060631 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.106144 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.074165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.191628
Printed all double excitations greater than 0.057259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1816 %
Double Excitation Contribution : 7.8184 %
||T1||/||T2|| : 3.4337
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 | 21 | | 0.247998 |
| 1 2 | 2 1 | 22 | | 0.875139 |
| 1 2 | 3 1 | 23 | | 0.264828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.064537 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.087701 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.069424 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.098647 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.066037 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.073607 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.059268 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.082544 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.059510 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.081674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.192023
Printed all double excitations greater than 0.055923
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1684225808 4.5830115547
2 0.2475723800 6.7367871529
3 0.2564641917 6.9787456568
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.993892501023211
@@ 2 2 -106.914742701745467
@@ 2 3 -106.905850890068251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8058 %
Double Excitation Contribution (+/-): 1.0133 % / 2.1810 %
||T1||/||T2|| : 5.5051
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 | 21 | | 0.917814 |
| 1 2 | 2 1 | 22 | | -0.306090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.047911 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.045599 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.040621 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.043803 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.052789 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.037008 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.041993 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.037570 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.042837 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.046253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196780
Printed all double excitations greater than 0.035745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9724 %
Double Excitation Contribution (+/-): 0.9983 % / 2.0293 %
||T1||/||T2|| : 5.6595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.919198 |
| 2 1 | 2 4 | 17 | | 0.328950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039096 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.042494 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.045884 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.037544 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041053 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.042104 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.045437 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053077 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.037994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1455 %
Double Excitation Contribution (+/-): 0.9115 % / 1.9431 %
||T1||/||T2|| : 5.8337
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 | 21 | | 0.267914 |
| 1 2 | 2 1 | 22 | | 0.882448 |
| 1 2 | 3 1 | 23 | | 0.283013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.040635 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.034287 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.045879 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.036782 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036388 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.041362 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.037456 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.041091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033791
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1687058584 4.5907199316
2 0.2485550506 6.7635269788
3 0.2602158897 7.0808345534
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.993609223375771
@@ 3 2 -106.913760031198521
@@ 3 3 -106.902099192037511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2105 %
Double Excitation Contribution : 8.7895 %
||T1||/||T2|| : 3.2214
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 | 23 | | 0.896380 |
| 1 3 | 2 1 | 24 | | -0.283695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.090407 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.060064 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.097567 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.087500 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.103505 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066712 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.094160 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.065826 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.082179 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.073496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191008
Printed all double excitations greater than 0.059294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8036 %
Double Excitation Contribution : 8.1964 %
||T1||/||T2|| : 3.3467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.901375 |
| 3 1 | 2 4 | 17 | | 0.310122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.080754 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.066752 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.089304 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060631 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.088654 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.069826 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.091097 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060640 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.106144 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.074165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.191628
Printed all double excitations greater than 0.057259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1816 %
Double Excitation Contribution : 7.8184 %
||T1||/||T2|| : 3.4337
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 | 23 | | 0.247998 |
| 1 3 | 2 1 | 24 | | 0.875139 |
| 1 3 | 3 1 | 25 | | 0.264828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.081674 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.064537 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.073607 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.059268 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.082544 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.059510 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.087701 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.069424 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.098647 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.066037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.192023
Printed all double excitations greater than 0.055923
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1684225808 4.5830115547
2 0.2475723800 6.7367871529
3 0.2564641917 6.9787456568
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.993892501023211
@@ 3 2 -106.914742701745467
@@ 3 3 -106.905850890068251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8058 %
Double Excitation Contribution (+/-): 1.0133 % / 2.1810 %
||T1||/||T2|| : 5.5051
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 | 23 | | 0.917814 |
| 1 3 | 2 1 | 24 | | -0.306090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.046253 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.045599 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.040621 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.052789 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.047911 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.041993 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.037570 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.043803 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.037008 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.042837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196780
Printed all double excitations greater than 0.035745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9724 %
Double Excitation Contribution (+/-): 0.9983 % / 2.0293 %
||T1||/||T2|| : 5.6595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.919198 |
| 3 1 | 2 4 | 17 | | 0.328950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041053 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.045437 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039096 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.042494 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.045884 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053077 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.037994 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.042104 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.037544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1455 %
Double Excitation Contribution (+/-): 0.9115 % / 1.9431 %
||T1||/||T2|| : 5.8337
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 | 23 | | 0.267914 |
| 1 3 | 2 1 | 24 | | 0.882448 |
| 1 3 | 3 1 | 25 | | 0.283013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.041091 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.036782 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.041362 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.040635 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.034287 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.045879 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.037456 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033791
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2348903751 6.3916922430
2 0.2365336872 6.4364090409
3 0.3328526948 9.0573825645
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.927424706721993
@@ 4 2 -106.925781394584902
@@ 4 3 -106.829462386945337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4941 %
Double Excitation Contribution : 8.5059 %
||T1||/||T2|| : 3.2797
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 | 14 | | 0.638357 |
| 2 3 | 2 1 | 15 | | 0.212341 |
| 3 2 | 1 1 | 9 | | 0.638376 |
| 3 2 | 2 1 | 10 | | 0.212348 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.063860 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.069780 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.072052 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.063104 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063706 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.063862 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.063106 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063708 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.069778 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.072050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191305
Printed all double excitations greater than 0.058330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9097 %
Double Excitation Contribution : 8.0903 %
||T1||/||T2|| : 3.3705
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 | 14 | | 0.640578 |
| 2 3 | 2 1 | 15 | | 0.210754 |
| 3 2 | 1 1 | 9 | | -0.640534 |
| 3 2 | 2 1 | 10 | | -0.210739 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.064156 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | 0.061986 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071795 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.061991 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063946 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.064152 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | 0.061986 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063942 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.061991 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191739
Printed all double excitations greater than 0.056887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5316 %
Double Excitation Contribution : 8.4684 %
||T1||/||T2|| : 3.2876
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 | 14 | | -0.211115 |
| 2 3 | 2 1 | 15 | | 0.638381 |
| 3 2 | 1 1 | 9 | | -0.211141 |
| 3 2 | 2 1 | 10 | | 0.638459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.064328 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.063807 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.064321 |
| 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.059980 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.061042 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.071392 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.063799 |
| 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.059973 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.061036 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.071384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.191344
Printed all double excitations greater than 0.058201
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2339659578 6.3665375706
2 0.2359981392 6.4218360391
3 0.3323538817 9.0438091697
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.928349123951904
@@ 4 2 -106.926316942563375
@@ 4 3 -106.829961200043670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1993 %
Double Excitation Contribution (+/-): 0.7929 % / 2.0077 %
||T1||/||T2|| : 5.8912
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 | 14 | | 0.654270 |
| 2 3 | 2 1 | 15 | | 0.225300 |
| 3 2 | 1 1 | 9 | | 0.654253 |
| 3 2 | 2 1 | 10 | | 0.225293 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036488 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197179
Printed all double excitations greater than 0.033470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0335 %
Double Excitation Contribution (+/-): 0.8183 % / 2.1483 %
||T1||/||T2|| : 5.7192
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 | 14 | | -0.657683 |
| 2 3 | 2 1 | 15 | | -0.217549 |
| 3 2 | 1 1 | 9 | | 0.657732 |
| 3 2 | 2 1 | 10 | | 0.217564 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.035242 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.037118 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | -0.035240 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8931 %
Double Excitation Contribution (+/-): 0.9682 % / 2.1388 %
||T1||/||T2|| : 5.5844
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 | 14 | | -0.224311 |
| 2 3 | 2 1 | 15 | | 0.653104 |
| 3 2 | 1 1 | 9 | | -0.224250 |
| 3 2 | 2 1 | 10 | | 0.652918 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.035886 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.035897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035253
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1623150817819408
Iter. 1: Coupled cluster CCSD energy : -107.1531668092410570
Iter. 2: Coupled cluster CCSD energy : -107.1555582230679278
Iter. 3: Coupled cluster CCSD energy : -107.1571372000875471
Iter. 4: Coupled cluster CCSD energy : -107.1569727869087814
Iter. 5: Coupled cluster CCSD energy : -107.1568818424618854
Iter. 6: Coupled cluster CCSD energy : -107.1568392404821850
Iter. 7: Coupled cluster CCSD energy : -107.1568211081736877
Iter. 8: Coupled cluster CCSD energy : -107.1568169724237833
Iter. 9: Coupled cluster CCSD energy : -107.1568182579015058
Iter. 10: Coupled cluster CCSD energy : -107.1568186096704665
Iter. 11: Coupled cluster CCSD energy : -107.1568189529380959
Iter. 12: Coupled cluster CCSD energy : -107.1568189549258392
CCSD energy converged to within 0.10D-07 is -107.156818954926
Final 2-norm of the CC vector function: 3.46725546D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9417246535
Total RSTAR energy: -107.1623150818
Total CCSD energy: -107.1568189549
+--------------------------------------------+
! 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: 3130
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 0.2224636734 6.0535444904
2 0.2657477161 7.2313632044
3 0.2850058177 7.7554028066
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.934355281499975
@@ 1 2 -106.891071238874744
@@ 1 3 -106.871813137259991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3543 %
Double Excitation Contribution : 4.6457 %
||T1||/||T2|| : 4.5305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.897811 |
| 1 1 | 2 4 | 38 | | -0.333796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.076132 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070369 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.064395 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.051182 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.064395 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.051182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195299
Printed all double excitations greater than 0.043108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3208 %
Double Excitation Contribution : 4.6792 %
||T1||/||T2|| : 4.5134
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 | 49 | | 0.634444 |
| 2 2 | 2 1 | 50 | | 0.253779 |
| 3 3 | 1 1 | 54 | | -0.634444 |
| 3 3 | 2 1 | 55 | | -0.253779 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.051987 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.063529 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.046784 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.051987 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.063529 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.046784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.043263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0793 %
Double Excitation Contribution : 4.9207 %
||T1||/||T2|| : 4.3957
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 | 49 | | 0.662822 |
| 3 3 | 1 1 | 54 | | 0.662822 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.047388 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.060521 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.048189 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.061447 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.046192 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.046192 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.047388 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.060521 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.048189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044366
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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 0.2186362258 5.9493943420
2 0.2572006562 6.9987858753
3 0.2626575773 7.1472762522
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.938182729142994
@@ 1 2 -106.899618298712696
@@ 1 3 -106.894161377601506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3909 %
Double Excitation Contribution (+/-): 0.4929 % / 1.1162 %
||T1||/||T2|| : 7.8196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.896052 |
| 1 1 | 2 4 | 38 | | -0.350333 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.034258 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.035057 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.027263 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.032295 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025628 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.027263 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.032295 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6005 %
Double Excitation Contribution (+/-): 0.5401 % / 0.8594 %
||T1||/||T2|| : 8.3936
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 | 49 | | 0.624584 |
| 2 2 | 2 1 | 50 | | 0.278803 |
| 3 3 | 1 1 | 54 | | 0.624584 |
| 3 3 | 2 1 | 55 | | 0.278803 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.024883 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.025860 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.024883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5106 %
Double Excitation Contribution (+/-): 0.3350 % / 1.1544 %
||T1||/||T2|| : 8.1326
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 | 49 | | 0.638191 |
| 2 2 | 2 1 | 50 | | 0.267988 |
| 3 3 | 1 1 | 54 | | -0.638191 |
| 3 3 | 2 1 | 55 | | -0.267988 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.026023 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.030414 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.025266 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025266 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.026023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024409
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2054757146 5.5912786146
2 0.2830756638 7.7028806473
3 0.2917193229 7.9380865775
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.951343240368828
@@ 2 2 -106.873743291158789
@@ 2 3 -106.865099632002853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0727 %
Double Excitation Contribution : 4.9273 %
||T1||/||T2|| : 4.3926
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 | 21 | | 0.897837 |
| 1 2 | 2 1 | 22 | | -0.330868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.060375 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053930 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.053039 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.055106 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.082462 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066308 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.064878 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.050868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195010
Printed all double excitations greater than 0.044395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3200 %
Double Excitation Contribution : 4.6800 %
||T1||/||T2|| : 4.5130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.891618 |
| 2 1 | 2 4 | 17 | | 0.373046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.047665 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.044054 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.065656 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051022 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.063117 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050332 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.071428 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195264
Printed all double excitations greater than 0.043267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3576 %
Double Excitation Contribution : 4.6424 %
||T1||/||T2|| : 4.5322
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 | 21 | | 0.294919 |
| 1 2 | 2 1 | 22 | | 0.857900 |
| 1 2 | 3 1 | 23 | | 0.316228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.052235 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.049894 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.047367 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.078316 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065177 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.058675 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.049963 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.051379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043093
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2031556846 5.5281473873
2 0.2805153755 7.6332116597
3 0.2867141426 7.8018886924
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.953663270353672
@@ 2 2 -106.876303579418405
@@ 2 3 -106.870104812337388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.4101 % / 1.2061 %
||T1||/||T2|| : 7.8023
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 | 21 | | 0.900053 |
| 1 2 | 2 1 | 22 | | -0.361693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.029937 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.027062 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.025943 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.040623 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.033132 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.027192 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.032743 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | (-) 1217 | -0.025584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4667 %
Double Excitation Contribution (+/-): 0.4073 % / 1.1260 %
||T1||/||T2|| : 8.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.889428 |
| 2 1 | 2 4 | 17 | | 0.393815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.031834 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025206 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.026545 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.031677 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025166 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.034928 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4872 %
Double Excitation Contribution (+/-): 0.3780 % / 1.1348 %
||T1||/||T2|| : 8.0686
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 | 21 | | 0.326875 |
| 1 2 | 2 1 | 22 | | 0.843758 |
| 1 2 | 3 1 | 23 | | 0.330771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025801 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.035780 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.031505 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.029227 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | (-) 1275 | -0.024730 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.025668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024599
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2054757146 5.5912786146
2 0.2830756638 7.7028806473
3 0.2917193229 7.9380865775
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.951343240368828
@@ 3 2 -106.873743291158789
@@ 3 3 -106.865099632002853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0727 %
Double Excitation Contribution : 4.9273 %
||T1||/||T2|| : 4.3926
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 | 23 | | 0.897837 |
| 1 3 | 2 1 | 24 | | -0.330868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.064878 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.050868 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.053039 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.055106 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.082462 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066308 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.060375 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195010
Printed all double excitations greater than 0.044395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3200 %
Double Excitation Contribution : 4.6800 %
||T1||/||T2|| : 4.5130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.891618 |
| 3 1 | 2 4 | 17 | | 0.373046 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.063117 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050332 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.047665 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.044054 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.065656 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051022 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.071428 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195264
Printed all double excitations greater than 0.043267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3576 %
Double Excitation Contribution : 4.6424 %
||T1||/||T2|| : 4.5322
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 | 23 | | 0.294919 |
| 1 3 | 2 1 | 24 | | 0.857900 |
| 1 3 | 3 1 | 25 | | 0.316228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.051379 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.052235 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.058675 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.049963 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.049894 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.047367 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.078316 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043093
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2031556846 5.5281473873
2 0.2805153755 7.6332116597
3 0.2867141426 7.8018886924
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.953663270353672
@@ 3 2 -106.876303579418391
@@ 3 3 -106.870104812337374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.4101 % / 1.2061 %
||T1||/||T2|| : 7.8023
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 | 23 | | 0.900053 |
| 1 3 | 2 1 | 24 | | -0.361693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.032743 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | (-) 1328 | -0.025584 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.025943 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.040623 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.033132 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.029937 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.027062 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.027192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4667 %
Double Excitation Contribution (+/-): 0.4073 % / 1.1260 %
||T1||/||T2|| : 8.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.889428 |
| 3 1 | 2 4 | 17 | | 0.393815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.031677 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025166 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.031834 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025206 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.034928 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034523 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.026545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4872 %
Double Excitation Contribution (+/-): 0.3780 % / 1.1348 %
||T1||/||T2|| : 8.0686
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 | 23 | | 0.326875 |
| 1 3 | 2 1 | 24 | | 0.843758 |
| 1 3 | 3 1 | 25 | | 0.330771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.025668 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025801 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.029227 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | (-) 1386 | -0.024730 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.035780 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.031505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024599
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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 0.2657474987 7.2313572898
2 0.2670364540 7.2664315482
3 0.3674470715 9.9987434401
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.891071456230378
@@ 4 2 -106.889782500912460
@@ 4 3 -106.789371883400790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9771 %
Double Excitation Contribution : 5.0229 %
||T1||/||T2|| : 4.3484
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 | 14 | | 0.633303 |
| 2 3 | 2 1 | 15 | | 0.253313 |
| 3 2 | 1 1 | 9 | | 0.633303 |
| 3 2 | 2 1 | 10 | | 0.253313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.046363 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.057683 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.046363 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.046888 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.046888 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.057683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194912
Printed all double excitations greater than 0.044824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2562 %
Double Excitation Contribution : 4.7438 %
||T1||/||T2|| : 4.4811
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 | 14 | | 0.634606 |
| 2 3 | 2 1 | 15 | | 0.252943 |
| 3 2 | 1 1 | 9 | | -0.634605 |
| 3 2 | 2 1 | 10 | | -0.252942 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.046185 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.056831 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | -0.046185 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.046662 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.046662 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.056831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195199
Printed all double excitations greater than 0.043561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1173 %
Double Excitation Contribution : 4.8827 %
||T1||/||T2|| : 4.4137
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 | 14 | | -0.266565 |
| 2 3 | 2 1 | 15 | | 0.629333 |
| 3 2 | 1 1 | 9 | | -0.266577 |
| 3 2 | 2 1 | 10 | | 0.629362 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.047304 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.057723 |
| 2 1 3 1 | 3 8 1 3 | 16 32 | 1730 | 0.045544 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.047301 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.057720 |
| 4 2 1 2 | 1 1 3 1 | 5 49 | 2025 | 0.045542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195056
Printed all double excitations greater than 0.044194
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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 0.2626526731 7.1471428016
2 0.2665026976 7.2519072979
3 0.3662073057 9.9650076968
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.894166281820262
@@ 4 2 -106.890316257307376
@@ 4 3 -106.790611649193451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5105 %
Double Excitation Contribution (+/-): 0.3350 % / 1.1545 %
||T1||/||T2|| : 8.1324
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 | 14 | | 0.638188 |
| 2 3 | 2 1 | 15 | | 0.267989 |
| 3 2 | 1 1 | 9 | | 0.638188 |
| 3 2 | 2 1 | 10 | | 0.267990 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.028455 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4299 %
Double Excitation Contribution (+/-): 0.3452 % / 1.2249 %
||T1||/||T2|| : 7.9178
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 | 14 | | -0.644440 |
| 2 3 | 2 1 | 15 | | -0.258085 |
| 3 2 | 1 1 | 9 | | 0.644440 |
| 3 2 | 2 1 | 10 | | 0.258085 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.029216 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3933 %
Double Excitation Contribution (+/-): 0.3987 % / 1.2080 %
||T1||/||T2|| : 7.8255
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 | 14 | | -0.284073 |
| 2 3 | 2 1 | 15 | | 0.632695 |
| 3 2 | 1 1 | 9 | | -0.284070 |
| 3 2 | 2 1 | 10 | | 0.632690 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.028298 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.028298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025351
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1568189549258392
Iter. 1: Coupled cluster CC3 energy : -107.1612025715067773
Iter. 2: Coupled cluster CC3 energy : -107.1606185842289136
Iter. 3: Coupled cluster CC3 energy : -107.1607769677428763
Iter. 4: Coupled cluster CC3 energy : -107.1608419429521035
Iter. 5: Coupled cluster CC3 energy : -107.1608603379104068
Iter. 6: Coupled cluster CC3 energy : -107.1608592357519143
Iter. 7: Coupled cluster CC3 energy : -107.1608587984261902
Iter. 8: Coupled cluster CC3 energy : -107.1608588082633702
CC3 energy converged to within 0.10D-07 is -107.160858808263
Final 2-norm of the CC vector function: 1.27330225D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9417246535
Total RSTAR energy: -107.1568189549
Total CC3 energy: -107.1608588083
+--------------------------------------------+
! 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: 3130
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= 0.285006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2177393890 5.9249901731
2 0.2653805074 7.2213709482
3 0.2790838507 7.5942578875
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.943119419213858
@@ 1 2 -106.895478300881976
@@ 1 3 -106.881774957587751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9771 %
Double Excitation Contribution : 10.0229 %
||T1||/||T2|| : 2.9962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.875492 |
| 1 1 | 2 4 | 38 | | -0.313735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.120033 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069788 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.089084 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.083610 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.103205 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.089084 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.083610 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.103205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.189712
Printed all double excitations greater than 0.063318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6634 %
Double Excitation Contribution : 8.3366 %
||T1||/||T2|| : 3.3159
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 | 49 | | 0.620400 |
| 2 2 | 2 1 | 50 | | 0.253229 |
| 3 3 | 1 1 | 54 | | -0.620400 |
| 3 3 | 2 1 | 55 | | -0.253229 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.065739 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.065739 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.061450 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082208 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085324 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062469 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062469 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.061450 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.082208 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.191482
Printed all double excitations greater than 0.057746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1365 %
Double Excitation Contribution : 10.8635 %
||T1||/||T2|| : 2.8645
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 | 49 | | 0.637793 |
| 3 3 | 1 1 | 54 | | 0.637793 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.066014 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081308 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084566 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.124450 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074605 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072257 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074605 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072257 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.066014 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081308 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.188824
Printed all double excitations greater than 0.065920
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= 0.279084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217778 5.926033
2 0.265397 7.221817
3 0.279128 7.595454
Converged root to diff. -0.000044 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.881730996838201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0127 %
Double Excitation Contribution : 9.9873 %
||T1||/||T2|| : 3.0021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.875666 |
| 1 1 | 2 4 | 38 | | -0.313789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.119819 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069810 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.088780 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.083385 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.103030 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.088780 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.083385 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.103030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.189750
Printed all double excitations greater than 0.063205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6823 %
Double Excitation Contribution : 8.3177 %
||T1||/||T2|| : 3.3200
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 | 49 | | 0.620458 |
| 2 2 | 2 1 | 50 | | 0.253271 |
| 3 3 | 1 1 | 54 | | -0.620458 |
| 3 3 | 2 1 | 55 | | -0.253271 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.065625 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.065625 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.061324 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082070 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085243 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062378 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062378 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.061324 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.082070 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191502
Printed all double excitations greater than 0.057681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1758 %
Double Excitation Contribution : 10.8242 %
||T1||/||T2|| : 2.8703
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 | 49 | | 0.637935 |
| 3 3 | 1 1 | 54 | | 0.637935 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.065853 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081135 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084461 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.124063 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074404 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072140 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074404 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072140 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.065853 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081135 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.188866
Printed all double excitations greater than 0.065800
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= 0.265397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217875 5.928685
2 0.265432 7.222785
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 -106.895426328482912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0929 %
Double Excitation Contribution : 9.9071 %
||T1||/||T2|| : 3.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.876047 |
| 1 1 | 2 4 | 38 | | -0.313981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.119341 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069867 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.088098 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.082864 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102628 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.088098 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.082864 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.189835
Printed all double excitations greater than 0.062951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7251 %
Double Excitation Contribution : 8.2749 %
||T1||/||T2|| : 3.3294
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 | 49 | | 0.620612 |
| 2 2 | 2 1 | 50 | | 0.253314 |
| 3 3 | 1 1 | 54 | | -0.620612 |
| 3 3 | 2 1 | 55 | | -0.253314 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.065366 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.065366 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.061040 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081759 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085057 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062177 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062177 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.061040 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.081759 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191546
Printed all double excitations greater than 0.057532
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218183 5.937054
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218182 5.937030
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 -106.942676961845592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3550 %
Double Excitation Contribution : 9.6450 %
||T1||/||T2|| : 3.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.877074 |
| 1 1 | 2 4 | 38 | | -0.315157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.117730 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070012 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.085833 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.081137 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.101276 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.085833 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.081137 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.101276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.190111
Printed all double excitations greater than 0.062113
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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= 0.262658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2154808584 5.8635324277
2 0.2588602051 7.0439444983
3 0.2634503943 7.1688498985
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.945377949867378
@@ 1 2 -106.901998603140100
@@ 1 3 -106.897408414002314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0921 %
Double Excitation Contribution (+/-): 1.4871 % / 2.4208 %
||T1||/||T2|| : 4.9587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.893132 |
| 1 1 | 2 4 | 38 | | -0.334807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.054691 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.043089 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.044286 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040195 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.041651 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047327 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052139 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.043089 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.044286 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040195 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.041651 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047327 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196053
Printed all double excitations greater than 0.039537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2271 %
Double Excitation Contribution (+/-): 1.3386 % / 1.4343 %
||T1||/||T2|| : 5.9214
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 | 49 | | 0.622545 |
| 2 2 | 2 1 | 50 | | 0.278147 |
| 3 3 | 1 1 | 54 | | 0.622545 |
| 3 3 | 2 1 | 55 | | 0.278147 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034932 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.053709 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035362 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035362 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0671 %
Double Excitation Contribution (+/-): 0.6916 % / 2.2413 %
||T1||/||T2|| : 5.7529
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 | 49 | | 0.633032 |
| 2 2 | 2 1 | 50 | | 0.267886 |
| 3 3 | 1 1 | 54 | | -0.633032 |
| 3 3 | 2 1 | 55 | | -0.267886 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036410 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.057881 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.038152 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037346 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.038152 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037346 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034251
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= 0.263450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215489 5.863749
2 0.258866 7.044115
3 0.263454 7.168955
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.897404536042828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0921 %
Double Excitation Contribution (+/-): 1.4871 % / 2.4208 %
||T1||/||T2|| : 4.9587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.893131 |
| 1 1 | 2 4 | 38 | | -0.334807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.054691 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.043089 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.044286 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040195 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.041651 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047327 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052139 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.043089 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.044286 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040195 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.041651 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047327 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196053
Printed all double excitations greater than 0.039537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2271 %
Double Excitation Contribution (+/-): 1.3386 % / 1.4343 %
||T1||/||T2|| : 5.9214
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 | 49 | | 0.622545 |
| 2 2 | 2 1 | 50 | | 0.278147 |
| 3 3 | 1 1 | 54 | | 0.622545 |
| 3 3 | 2 1 | 55 | | 0.278147 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034932 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.053709 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035362 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035362 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0661 %
Double Excitation Contribution (+/-): 0.6918 % / 2.2421 %
||T1||/||T2|| : 5.7519
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 | 49 | | 0.633043 |
| 2 2 | 2 1 | 50 | | 0.267843 |
| 3 3 | 1 1 | 54 | | -0.633043 |
| 3 3 | 2 1 | 55 | | -0.267843 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036422 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.057901 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.038159 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037353 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.038159 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037353 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034257
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= 0.258866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215510 5.864329
2 0.258869 7.044184
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.901989799847215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1018 %
Double Excitation Contribution (+/-): 1.4830 % / 2.4152 %
||T1||/||T2|| : 4.9652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.893185 |
| 1 1 | 2 4 | 38 | | -0.334804 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.054616 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.043000 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.044195 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040128 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.041582 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047272 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052082 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.043000 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.044195 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040128 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.041582 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047272 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2318 %
Double Excitation Contribution (+/-): 1.3358 % / 1.4323 %
||T1||/||T2|| : 5.9267
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 | 49 | | 0.622567 |
| 2 2 | 2 1 | 50 | | 0.278135 |
| 3 3 | 1 1 | 54 | | 0.622567 |
| 3 3 | 2 1 | 55 | | 0.278135 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034902 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.053621 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035316 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035316 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197212
Printed all double excitations greater than 0.033276
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215726 5.870201
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215728 5.870258
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 -106.945130795324431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2130 %
Double Excitation Contribution (+/-): 1.4303 % / 2.3566 %
||T1||/||T2|| : 5.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.893461 |
| 1 1 | 2 4 | 38 | | -0.335467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.053920 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.041841 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.043173 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.039224 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.040797 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046586 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051441 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.041841 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.043173 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.039224 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.040797 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046586 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038920
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.291719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2025071478 5.5104998053
2 0.2814925475 7.6598018622
3 0.2923827818 7.9561402119
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.958351660416739
@@ 2 2 -106.879366260765295
@@ 2 3 -106.868476026464805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0137 %
Double Excitation Contribution : 9.9863 %
||T1||/||T2|| : 3.0023
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 | 21 | | 0.874694 |
| 1 2 | 2 1 | 22 | | -0.315760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.101308 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.093265 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.090447 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116936 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065190 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.087580 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083007 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.101705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.189751
Printed all double excitations greater than 0.063202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8873 %
Double Excitation Contribution : 9.1127 %
||T1||/||T2|| : 3.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.868233 |
| 2 1 | 2 4 | 17 | | 0.370473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.086372 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.078222 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.098343 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.082527 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.075991 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096312 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.106627 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190670
Printed all double excitations greater than 0.060375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2141 %
Double Excitation Contribution : 8.7859 %
||T1||/||T2|| : 3.2221
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 | 21 | | 0.278171 |
| 1 2 | 2 1 | 22 | | 0.842262 |
| 1 2 | 3 1 | 23 | | 0.306243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.084684 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.077264 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.106723 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064596 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.075772 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.068368 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.087758 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.083032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059282
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= 0.292383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202504 5.510417
2 0.281491 7.659755
3 0.292382 7.956113
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 -106.868477013715790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0137 %
Double Excitation Contribution : 9.9863 %
||T1||/||T2|| : 3.0023
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 | 21 | | 0.874696 |
| 1 2 | 2 1 | 22 | | -0.315754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.101308 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.093265 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.090447 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116936 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065190 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.087580 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083007 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.101705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.189751
Printed all double excitations greater than 0.063202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8873 %
Double Excitation Contribution : 9.1127 %
||T1||/||T2|| : 3.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.868233 |
| 2 1 | 2 4 | 17 | | 0.370473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.086372 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.078222 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.098343 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.082527 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.075991 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096312 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.106627 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190670
Printed all double excitations greater than 0.060375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2141 %
Double Excitation Contribution : 8.7859 %
||T1||/||T2|| : 3.2221
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 | 21 | | 0.278166 |
| 1 2 | 2 1 | 22 | | 0.842264 |
| 1 2 | 3 1 | 23 | | 0.306243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.084685 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.077264 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.106723 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064596 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.075772 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.068368 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.087758 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.083032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059282
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= 0.281491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202560 5.511930
2 0.281528 7.660775
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.879330486790678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0666 %
Double Excitation Contribution : 9.9334 %
||T1||/||T2|| : 3.0111
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 | 21 | | 0.874959 |
| 1 2 | 2 1 | 22 | | -0.315844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.100962 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.092880 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.090145 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116687 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065227 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.087113 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.082650 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.101432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.189807
Printed all double excitations greater than 0.063035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9305 %
Double Excitation Contribution : 9.0695 %
||T1||/||T2|| : 3.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.868467 |
| 2 1 | 2 4 | 17 | | 0.370506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.086011 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.077929 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.098115 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.082128 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.075684 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096079 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.106360 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190715
Printed all double excitations greater than 0.060231
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202947 5.522473
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202946 5.522438
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 -106.957912930386627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4409 %
Double Excitation Contribution : 9.5591 %
||T1||/||T2|| : 3.0759
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 | 21 | | 0.876624 |
| 1 2 | 2 1 | 22 | | -0.317040 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.098482 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.090127 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.088001 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.114895 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065436 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.083715 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.080024 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.099373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190201
Printed all double excitations greater than 0.061836
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.286714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2012146771 5.4753298860
2 0.2798719552 7.6157033036
3 0.2879525006 7.8355861279
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.959644131209316
@@ 2 2 -106.880986853023032
@@ 2 3 -106.872906307669609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3519 %
Double Excitation Contribution (+/-): 1.0840 % / 2.5641 %
||T1||/||T2|| : 5.1392
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 | 21 | | 0.895306 |
| 1 2 | 2 1 | 22 | | -0.345839 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.051380 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.046385 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044989 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.045413 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058971 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.042054 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.044757 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039316 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042480 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046601 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7165 %
Double Excitation Contribution (+/-): 0.9991 % / 2.2844 %
||T1||/||T2|| : 5.4273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.884327 |
| 2 1 | 2 4 | 17 | | 0.393712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039973 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037698 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041045 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048946 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.039775 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041821 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.036600 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038542 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044045 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048959 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8618 %
Double Excitation Contribution (+/-): 0.9218 % / 2.2164 %
||T1||/||T2|| : 5.5556
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 | 21 | | 0.306666 |
| 1 2 | 2 1 | 22 | | 0.845508 |
| 1 2 | 3 1 | 23 | | 0.324983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.039548 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.037925 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.050257 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.038120 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036906 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044291 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.036989 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.041953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035430
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= 0.287953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201226 5.475646
2 0.279883 7.615999
3 0.287963 7.835878
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.872895586771165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3519 %
Double Excitation Contribution (+/-): 1.0840 % / 2.5641 %
||T1||/||T2|| : 5.1392
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 | 21 | | 0.895304 |
| 1 2 | 2 1 | 22 | | -0.345844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.051380 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.046384 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044989 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.045413 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058971 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.042053 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.044757 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039316 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042480 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046601 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7165 %
Double Excitation Contribution (+/-): 0.9991 % / 2.2844 %
||T1||/||T2|| : 5.4273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.884327 |
| 2 1 | 2 4 | 17 | | 0.393712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039973 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037698 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041045 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048946 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.039775 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041821 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.036600 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038542 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044045 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048959 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8618 %
Double Excitation Contribution (+/-): 0.9218 % / 2.2164 %
||T1||/||T2|| : 5.5556
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 | 21 | | 0.306673 |
| 1 2 | 2 1 | 22 | | 0.845504 |
| 1 2 | 3 1 | 23 | | 0.324984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.039548 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.037925 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.050257 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.038119 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036905 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044291 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.036989 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.041952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035430
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= 0.279883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201245 5.476153
2 0.279905 7.616603
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.880953772597522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3673 %
Double Excitation Contribution (+/-): 1.0785 % / 2.5542 %
||T1||/||T2|| : 5.1505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.895375 |
| 1 2 | 2 1 | 22 | | -0.345877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.051257 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.046241 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044874 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.045286 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058882 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.041873 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.044593 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039177 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042353 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046498 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7283 %
Double Excitation Contribution (+/-): 0.9951 % / 2.2766 %
||T1||/||T2|| : 5.4374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.884409 |
| 2 1 | 2 4 | 17 | | 0.393685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039846 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037609 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040963 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048871 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.039645 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041690 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.036499 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038448 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043967 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048881 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036176
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201577 5.485183
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201580 5.485262
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 -106.959279130768621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5308 %
Double Excitation Contribution (+/-): 1.0203 % / 2.4490 %
||T1||/||T2|| : 5.2749
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 | 21 | | 0.895843 |
| 1 2 | 2 1 | 22 | | -0.346882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.049912 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.044703 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.043650 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.043952 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.057899 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.039918 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.042859 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.037659 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041007 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.045335 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.050817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196500
Printed all double excitations greater than 0.037252
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.291719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2025071478 5.5104998053
2 0.2814925475 7.6598018622
3 0.2923827818 7.9561402119
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.958351660416739
@@ 3 2 -106.879366260765295
@@ 3 3 -106.868476026464805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0137 %
Double Excitation Contribution : 9.9863 %
||T1||/||T2|| : 3.0023
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 | 23 | | 0.874694 |
| 1 3 | 2 1 | 24 | | -0.315760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.101705 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.093265 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.090447 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116936 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065190 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.101308 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.087580 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.189751
Printed all double excitations greater than 0.063202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8873 %
Double Excitation Contribution : 9.1127 %
||T1||/||T2|| : 3.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.868233 |
| 3 1 | 2 4 | 17 | | 0.370473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.082527 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.075991 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096312 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.086372 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.078222 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.098343 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.106627 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190670
Printed all double excitations greater than 0.060375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2141 %
Double Excitation Contribution : 8.7859 %
||T1||/||T2|| : 3.2221
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 | 23 | | 0.278171 |
| 1 3 | 2 1 | 24 | | 0.842262 |
| 1 3 | 3 1 | 25 | | 0.306243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.083032 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.075772 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.068368 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.087758 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.084684 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.077264 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.106723 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059282
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= 0.292383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202504 5.510417
2 0.281491 7.659755
3 0.292382 7.956113
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 -106.868477013715790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0137 %
Double Excitation Contribution : 9.9863 %
||T1||/||T2|| : 3.0023
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 | 23 | | 0.874696 |
| 1 3 | 2 1 | 24 | | -0.315754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.101705 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.093265 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.090447 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116936 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065190 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.101308 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.087580 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.189751
Printed all double excitations greater than 0.063202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8873 %
Double Excitation Contribution : 9.1127 %
||T1||/||T2|| : 3.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.868233 |
| 3 1 | 2 4 | 17 | | 0.370473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.082527 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.075991 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096312 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.086372 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.078222 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.098343 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.106627 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190670
Printed all double excitations greater than 0.060375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2141 %
Double Excitation Contribution : 8.7859 %
||T1||/||T2|| : 3.2221
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 | 23 | | 0.278166 |
| 1 3 | 2 1 | 24 | | 0.842264 |
| 1 3 | 3 1 | 25 | | 0.306243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.083032 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.075772 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.068368 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.087758 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.084685 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.077264 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.106723 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059282
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= 0.281491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202560 5.511930
2 0.281528 7.660775
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.879330486790678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0666 %
Double Excitation Contribution : 9.9334 %
||T1||/||T2|| : 3.0111
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 | 23 | | 0.874959 |
| 1 3 | 2 1 | 24 | | -0.315844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.101432 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.092880 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.090145 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116687 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065227 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.100962 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.087113 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.082650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.189807
Printed all double excitations greater than 0.063035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9305 %
Double Excitation Contribution : 9.0695 %
||T1||/||T2|| : 3.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.868467 |
| 3 1 | 2 4 | 17 | | 0.370506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.082128 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.075684 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096079 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.086011 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.077929 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.098115 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.106360 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190715
Printed all double excitations greater than 0.060231
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202947 5.522473
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202946 5.522438
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 -106.957912930386641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4409 %
Double Excitation Contribution : 9.5591 %
||T1||/||T2|| : 3.0759
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 | 23 | | 0.876624 |
| 1 3 | 2 1 | 24 | | -0.317040 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.099373 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.090127 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.088001 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.114895 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065436 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.098482 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.083715 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.080024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190201
Printed all double excitations greater than 0.061836
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.286714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2012146771 5.4753298860
2 0.2798719552 7.6157033036
3 0.2879525006 7.8355861279
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.959644131209316
@@ 3 2 -106.880986853023032
@@ 3 3 -106.872906307669624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3519 %
Double Excitation Contribution (+/-): 1.0840 % / 2.5641 %
||T1||/||T2|| : 5.1392
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 | 23 | | 0.895306 |
| 1 3 | 2 1 | 24 | | -0.345839 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052002 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.046385 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044989 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058971 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.051380 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.044757 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042480 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.045413 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.042054 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039316 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7165 %
Double Excitation Contribution (+/-): 0.9991 % / 2.2844 %
||T1||/||T2|| : 5.4273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.884327 |
| 3 1 | 2 4 | 17 | | 0.393712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041821 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038542 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048959 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039973 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037698 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041045 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048946 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053781 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.036600 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044045 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.039775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8618 %
Double Excitation Contribution (+/-): 0.9218 % / 2.2164 %
||T1||/||T2|| : 5.5556
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 | 23 | | 0.306666 |
| 1 3 | 2 1 | 24 | | 0.845508 |
| 1 3 | 3 1 | 25 | | 0.324983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.041953 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.038120 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044291 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.039548 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.037925 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.050257 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.036989 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035430
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= 0.287953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201226 5.475646
2 0.279883 7.615999
3 0.287963 7.835878
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.872895586771165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3519 %
Double Excitation Contribution (+/-): 1.0840 % / 2.5641 %
||T1||/||T2|| : 5.1392
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 | 23 | | 0.895304 |
| 1 3 | 2 1 | 24 | | -0.345844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052002 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.046384 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044989 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058971 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.051380 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.044757 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042480 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.045413 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.042053 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039316 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7165 %
Double Excitation Contribution (+/-): 0.9991 % / 2.2844 %
||T1||/||T2|| : 5.4273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.884327 |
| 3 1 | 2 4 | 17 | | 0.393712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041821 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038542 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048959 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039973 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037698 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041045 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048946 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053781 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.036600 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044045 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.039775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8618 %
Double Excitation Contribution (+/-): 0.9218 % / 2.2164 %
||T1||/||T2|| : 5.5556
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 | 23 | | 0.306673 |
| 1 3 | 2 1 | 24 | | 0.845504 |
| 1 3 | 3 1 | 25 | | 0.324984 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.041952 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.038119 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044291 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.039548 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.037925 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.050257 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.036989 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035430
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= 0.279883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201245 5.476153
2 0.279905 7.616603
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.880953772597522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3673 %
Double Excitation Contribution (+/-): 1.0785 % / 2.5542 %
||T1||/||T2|| : 5.1505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.895375 |
| 1 3 | 2 1 | 24 | | -0.345877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051903 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.046241 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044874 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058882 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.051257 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.044593 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042353 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.045286 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.041873 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039177 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7283 %
Double Excitation Contribution (+/-): 0.9951 % / 2.2766 %
||T1||/||T2|| : 5.4374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.884409 |
| 3 1 | 2 4 | 17 | | 0.393685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041690 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038448 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048881 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039846 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037609 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040963 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048871 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053670 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.036499 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043967 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.039645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036176
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201577 5.485183
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201580 5.485262
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 -106.959279130768621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5308 %
Double Excitation Contribution (+/-): 1.0203 % / 2.4490 %
||T1||/||T2|| : 5.2749
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 | 23 | | 0.895843 |
| 1 3 | 2 1 | 24 | | -0.346882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.050817 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.044703 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.043650 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.057899 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.049912 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.042859 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041007 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.043952 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.039918 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.037659 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.045335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196500
Printed all double excitations greater than 0.037252
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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= 0.367447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2651345598 7.2146783746
2 0.2666866128 7.2569118848
3 0.3659414916 9.9577745263
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.895724248444822
@@ 4 2 -106.894172195452782
@@ 4 3 -106.794917316663899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5158 %
Double Excitation Contribution : 9.4842 %
||T1||/||T2|| : 3.0893
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 | 14 | | 0.616429 |
| 2 3 | 2 1 | 15 | | 0.251846 |
| 3 2 | 1 1 | 9 | | 0.616429 |
| 3 2 | 2 1 | 10 | | 0.251846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.067122 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.064014 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079585 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.062041 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069998 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.067122 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.062041 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069998 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.064014 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.190280
Printed all double excitations greater than 0.061593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7278 %
Double Excitation Contribution : 9.2722 %
||T1||/||T2|| : 3.1281
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 | 14 | | 0.617934 |
| 2 3 | 2 1 | 15 | | 0.250627 |
| 3 2 | 1 1 | 9 | | -0.617936 |
| 3 2 | 2 1 | 10 | | -0.250628 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.067154 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | 0.062133 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.079086 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.062133 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070140 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.067154 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | 0.062133 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.070140 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.062133 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190502
Printed all double excitations greater than 0.060901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5955 %
Double Excitation Contribution : 9.4045 %
||T1||/||T2|| : 3.1037
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 | 14 | | -0.260732 |
| 2 3 | 2 1 | 15 | | 0.614089 |
| 3 2 | 1 1 | 9 | | -0.260743 |
| 3 2 | 2 1 | 10 | | 0.614117 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.067318 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069490 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.067315 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.061436 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078749 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069486 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.061433 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.190363
Printed all double excitations greater than 0.061333
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= 0.365941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265141 7.214856
2 0.266694 7.257123
3 0.365951 9.958025
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 -106.794908099020873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5221 %
Double Excitation Contribution : 9.4779 %
||T1||/||T2|| : 3.0904
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 | 14 | | 0.616454 |
| 2 3 | 2 1 | 15 | | 0.251851 |
| 3 2 | 1 1 | 9 | | 0.616454 |
| 3 2 | 2 1 | 10 | | 0.251851 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.067093 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.063980 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079562 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.062004 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069976 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.067093 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.062004 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069976 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.063979 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.190286
Printed all double excitations greater than 0.061572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7345 %
Double Excitation Contribution : 9.2655 %
||T1||/||T2|| : 3.1293
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 | 14 | | 0.617971 |
| 2 3 | 2 1 | 15 | | 0.250605 |
| 3 2 | 1 1 | 9 | | -0.617971 |
| 3 2 | 2 1 | 10 | | -0.250605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.067125 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | 0.062095 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.079066 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.062095 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070117 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.067125 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | 0.062095 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.070117 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.062095 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190509
Printed all double excitations greater than 0.060879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6020 %
Double Excitation Contribution : 9.3980 %
||T1||/||T2|| : 3.1049
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 | 14 | | -0.260748 |
| 2 3 | 2 1 | 15 | | 0.614109 |
| 3 2 | 1 1 | 9 | | -0.260760 |
| 3 2 | 2 1 | 10 | | 0.614137 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.067290 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069469 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.067287 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.061411 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078731 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069466 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.061409 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.190370
Printed all double excitations greater than 0.061312
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= 0.266694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265433 7.222804
2 0.266962 7.264392
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= 0.266962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265432 7.222785
2 0.266961 7.264374
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 -106.893897961079389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9112 %
Double Excitation Contribution : 9.0888 %
||T1||/||T2|| : 3.1627
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 | 14 | | 0.617880 |
| 2 3 | 2 1 | 15 | | 0.252127 |
| 3 2 | 1 1 | 9 | | 0.617880 |
| 3 2 | 2 1 | 10 | | 0.252127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.065104 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.061935 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078180 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068445 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.065104 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068445 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.061935 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190695
Printed all double excitations greater than 0.060295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1367 %
Double Excitation Contribution : 8.8633 %
||T1||/||T2|| : 3.2066
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 | 14 | | 0.619408 |
| 2 3 | 2 1 | 15 | | 0.250935 |
| 3 2 | 1 1 | 9 | | -0.619408 |
| 3 2 | 2 1 | 10 | | -0.250935 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.065150 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | 0.059692 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077664 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.059692 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068564 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.065150 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | 0.059692 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068564 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.059692 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.190931
Printed all double excitations greater than 0.059543
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265434 7.222838
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 -106.895424396143056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9155 %
Double Excitation Contribution : 9.0845 %
||T1||/||T2|| : 3.1635
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 | 14 | | 0.617886 |
| 2 3 | 2 1 | 15 | | 0.252149 |
| 3 2 | 1 1 | 9 | | 0.617886 |
| 3 2 | 2 1 | 10 | | 0.252149 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.065079 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.061892 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078164 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068429 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.065079 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068429 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.061892 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190699
Printed all double excitations greater than 0.060281
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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= 0.366207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2632400743 7.1631268012
2 0.2663922472 7.2489017878
3 0.3651388980 9.9359348431
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.897618733962915
@@ 4 2 -106.894466561111486
@@ 4 3 -106.795719910278919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9083 %
Double Excitation Contribution (+/-): 0.7321 % / 2.3596 %
||T1||/||T2|| : 5.5986
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 | 14 | | 0.632644 |
| 2 3 | 2 1 | 15 | | 0.267459 |
| 3 2 | 1 1 | 9 | | 0.632643 |
| 3 2 | 2 1 | 10 | | 0.267459 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040363 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7914 %
Double Excitation Contribution (+/-): 0.7639 % / 2.4447 %
||T1||/||T2|| : 5.4924
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 | 14 | | -0.637886 |
| 2 3 | 2 1 | 15 | | -0.259223 |
| 3 2 | 1 1 | 9 | | 0.637886 |
| 3 2 | 2 1 | 10 | | 0.259223 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.041185 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.041185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196765
Printed all double excitations greater than 0.035825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5311 %
Double Excitation Contribution (+/-): 1.0231 % / 2.4458 %
||T1||/||T2|| : 5.2752
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 | 14 | | -0.277589 |
| 2 3 | 2 1 | 15 | | 0.628661 |
| 3 2 | 1 1 | 9 | | -0.277587 |
| 3 2 | 2 1 | 10 | | 0.628656 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.039554 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039694 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.039555 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196501
Printed all double excitations greater than 0.037250
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= 0.365139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263231 7.162879
2 0.266389 7.248823
3 0.365130 9.935679
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.795729303491626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9083 %
Double Excitation Contribution (+/-): 0.7321 % / 2.3596 %
||T1||/||T2|| : 5.5986
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 | 14 | | 0.632646 |
| 2 3 | 2 1 | 15 | | 0.267452 |
| 3 2 | 1 1 | 9 | | 0.632646 |
| 3 2 | 2 1 | 10 | | 0.267452 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040363 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7929 %
Double Excitation Contribution (+/-): 0.7635 % / 2.4436 %
||T1||/||T2|| : 5.4937
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 | 14 | | -0.637899 |
| 2 3 | 2 1 | 15 | | -0.259213 |
| 3 2 | 1 1 | 9 | | 0.637899 |
| 3 2 | 2 1 | 10 | | 0.259213 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.041176 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.041176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196767
Printed all double excitations greater than 0.035817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5311 %
Double Excitation Contribution (+/-): 1.0231 % / 2.4458 %
||T1||/||T2|| : 5.2752
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 | 14 | | -0.277580 |
| 2 3 | 2 1 | 15 | | 0.628665 |
| 3 2 | 1 1 | 9 | | -0.277578 |
| 3 2 | 2 1 | 10 | | 0.628660 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.039554 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039694 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.039554 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196501
Printed all double excitations greater than 0.037250
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= 0.266389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263453 7.168926
2 0.266652 7.255979
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= 0.266652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263455 7.168983
2 0.266654 7.256035
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 -106.894204411809270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0619 %
Double Excitation Contribution (+/-): 0.6930 % / 2.2451 %
||T1||/||T2|| : 5.7476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.633149 |
| 2 3 | 2 1 | 15 | | 0.267584 |
| 3 2 | 1 1 | 9 | | 0.633149 |
| 3 2 | 2 1 | 10 | | 0.267584 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039581 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9463 %
Double Excitation Contribution (+/-): 0.7226 % / 2.3310 %
||T1||/||T2|| : 5.6345
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 | 14 | | -0.638461 |
| 2 3 | 2 1 | 15 | | -0.259241 |
| 3 2 | 1 1 | 9 | | 0.638461 |
| 3 2 | 2 1 | 10 | | 0.259241 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040396 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034949
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263456 7.169002
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.897402819811361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0656 %
Double Excitation Contribution (+/-): 0.6920 % / 2.2424 %
||T1||/||T2|| : 5.7514
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 | 14 | | 0.633163 |
| 2 3 | 2 1 | 15 | | 0.267590 |
| 3 2 | 1 1 | 9 | | 0.633163 |
| 3 2 | 2 1 | 10 | | 0.267590 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039555 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034260
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9417246535
Total MP2 energy: -107.1573590248
Total CC2 energy: -107.1623150818
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1814222 | 4.93675 | 39817.576 | 91.48 |
| ^1A1 | 2 | 0.2348896 | 6.39167 | 51552.300 | 92.41 |
| ^1A1 | 3 | 0.2404066 | 6.54180 | 52763.160 | 90.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1801415 | 4.90190 | 39536.481 | 96.65 |
| ^3A1 | 2 | 0.2302967 | 6.26669 | 50544.286 | 97.36 |
| ^3A1 | 3 | 0.2339658 | 6.36653 | 51349.547 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1687059 | 4.59072 | 37026.656 | 91.21 |
| ^1B1 | 2 | 0.2485551 | 6.76353 | 54551.528 | 91.80 |
| ^1B1 | 3 | 0.2602159 | 7.08083 | 57110.786 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1684226 | 4.58301 | 36964.483 | 96.81 |
| ^3B1 | 2 | 0.2475724 | 6.73679 | 54335.856 | 96.97 |
| ^3B1 | 3 | 0.2564642 | 6.97875 | 56287.383 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1687059 | 4.59072 | 37026.656 | 91.21 |
| ^1B2 | 2 | 0.2485551 | 6.76353 | 54551.528 | 91.80 |
| ^1B2 | 3 | 0.2602159 | 7.08083 | 57110.786 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1684226 | 4.58301 | 36964.483 | 96.81 |
| ^3B2 | 2 | 0.2475724 | 6.73679 | 54335.856 | 96.97 |
| ^3B2 | 3 | 0.2564642 | 6.97875 | 56287.383 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2348904 | 6.39169 | 51552.478 | 91.49 |
| ^1A2 | 2 | 0.2365337 | 6.43641 | 51913.143 | 91.91 |
| ^1A2 | 3 | 0.3328527 | 9.05738 | 73052.722 | 91.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2339660 | 6.36654 | 51349.592 | 97.20 |
| ^3A2 | 2 | 0.2359981 | 6.42184 | 51795.604 | 97.03 |
| ^3A2 | 3 | 0.3323539 | 9.04381 | 72943.245 | 96.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9808928544
2 ^1A1 -106.9274255173
3 ^1A1 -106.9219084347
1 ^3A1 -106.9821736186
2 ^3A1 -106.9320183659
3 ^3A1 -106.9283493284
1 ^1B1 -106.9936092234
2 ^1B1 -106.9137600312
3 ^1B1 -106.9020991920
1 ^3B1 -106.9938925010
2 ^3B1 -106.9147427017
3 ^3B1 -106.9058508901
1 ^1B2 -106.9936092234
2 ^1B2 -106.9137600312
3 ^1B2 -106.9020991920
1 ^3B2 -106.9938925010
2 ^3B2 -106.9147427017
3 ^3B2 -106.9058508901
1 ^1A2 -106.9274247067
2 ^1A2 -106.9257813946
3 ^1A2 -106.8294623869
1 ^3A2 -106.9283491240
2 ^3A2 -106.9263169426
3 ^3A2 -106.8299612000
Total SCF energy: -106.9417246535
Total RSTAR energy: -107.1623150818
Total CCSD energy: -107.1568189549
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2224637 | 6.05354 | 48825.132 | 95.35 |
| ^1A1 | 2 | 0.2657477 | 7.23136 | 58324.881 | 95.32 |
| ^1A1 | 3 | 0.2850058 | 7.75540 | 62551.546 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2186362 | 5.94939 | 47985.105 | 98.39 |
| ^3A1 | 2 | 0.2572007 | 6.99879 | 56449.019 | 98.60 |
| ^3A1 | 3 | 0.2626576 | 7.14728 | 57646.674 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2054757 | 5.59128 | 45096.706 | 95.07 |
| ^1B1 | 2 | 0.2830757 | 7.70288 | 62127.926 | 95.32 |
| ^1B1 | 3 | 0.2917193 | 7.93809 | 64024.990 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2031557 | 5.52815 | 44587.519 | 98.38 |
| ^3B1 | 2 | 0.2805154 | 7.63321 | 61566.008 | 98.47 |
| ^3B1 | 3 | 0.2867141 | 7.80189 | 62926.480 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2054757 | 5.59128 | 45096.706 | 95.07 |
| ^1B2 | 2 | 0.2830757 | 7.70288 | 62127.926 | 95.32 |
| ^1B2 | 3 | 0.2917193 | 7.93809 | 64024.990 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2031557 | 5.52815 | 44587.519 | 98.38 |
| ^3B2 | 2 | 0.2805154 | 7.63321 | 61566.008 | 98.47 |
| ^3B2 | 3 | 0.2867141 | 7.80189 | 62926.480 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2657475 | 7.23136 | 58324.834 | 94.98 |
| ^1A2 | 2 | 0.2670365 | 7.26643 | 58607.727 | 95.26 |
| ^1A2 | 3 | 0.3674471 | 9.99874 | 80645.310 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2626527 | 7.14714 | 57645.598 | 98.51 |
| ^3A2 | 2 | 0.2665027 | 7.25191 | 58490.581 | 98.43 |
| ^3A2 | 3 | 0.3662073 | 9.96501 | 80373.213 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9343552815
2 ^1A1 -106.8910712389
3 ^1A1 -106.8718131373
1 ^3A1 -106.9381827291
2 ^3A1 -106.8996182987
3 ^3A1 -106.8941613776
1 ^1B1 -106.9513432404
2 ^1B1 -106.8737432912
3 ^1B1 -106.8650996320
1 ^3B1 -106.9536632704
2 ^3B1 -106.8763035794
3 ^3B1 -106.8701048123
1 ^1B2 -106.9513432404
2 ^1B2 -106.8737432912
3 ^1B2 -106.8650996320
1 ^3B2 -106.9536632704
2 ^3B2 -106.8763035794
3 ^3B2 -106.8701048123
1 ^1A2 -106.8910714562
2 ^1A2 -106.8897825009
3 ^1A2 -106.7893718834
1 ^3A2 -106.8941662818
2 ^3A2 -106.8903162573
3 ^3A2 -106.7906116492
Total SCF energy: -106.9417246535
Total RSTAR energy: -107.1568189549
Total CC3 energy: -107.1608588083
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2181818 | 5.93703 | 47885.380 | 90.36 |
| ^1A1 | 2 | 0.2654325 | 7.22279 | 58255.695 | 91.73 |
| ^1A1 | 3 | 0.2791278 | 7.59545 | 61261.473 | 89.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2157280 | 5.87026 | 47346.826 | 96.21 |
| ^3A1 | 2 | 0.2588690 | 7.04418 | 56815.180 | 97.23 |
| ^3A1 | 3 | 0.2634543 | 7.16896 | 57821.529 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2029459 | 5.52244 | 44541.471 | 90.44 |
| ^1B1 | 2 | 0.2815283 | 7.66078 | 61788.324 | 90.93 |
| ^1B1 | 3 | 0.2923818 | 7.95611 | 64170.386 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2015797 | 5.48526 | 44241.625 | 96.53 |
| ^3B1 | 2 | 0.2799050 | 7.61660 | 61432.054 | 96.73 |
| ^3B1 | 3 | 0.2879632 | 7.83588 | 63200.621 | 96.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2029459 | 5.52244 | 44541.471 | 90.44 |
| ^1B2 | 2 | 0.2815283 | 7.66078 | 61788.324 | 90.93 |
| ^1B2 | 3 | 0.2923818 | 7.95611 | 64170.386 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2015797 | 5.48526 | 44241.625 | 96.53 |
| ^3B2 | 2 | 0.2799050 | 7.61660 | 61432.054 | 96.73 |
| ^3B2 | 3 | 0.2879632 | 7.83588 | 63200.621 | 96.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2654344 | 7.22284 | 58256.119 | 90.92 |
| ^1A2 | 2 | 0.2669608 | 7.26437 | 58591.133 | 91.14 |
| ^1A2 | 3 | 0.3659507 | 9.95803 | 80316.896 | 90.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2634560 | 7.16900 | 57821.905 | 97.07 |
| ^3A2 | 2 | 0.2666544 | 7.25604 | 58523.875 | 96.95 |
| ^3A2 | 3 | 0.3651295 | 9.93568 | 80136.663 | 96.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9426769618
2 ^1A1 -106.8954263285
3 ^1A1 -106.8817309968
1 ^3A1 -106.9451307953
2 ^3A1 -106.9019897998
3 ^3A1 -106.8974045360
1 ^1B1 -106.9579129304
2 ^1B1 -106.8793304868
3 ^1B1 -106.8684770137
1 ^3B1 -106.9592791308
2 ^3B1 -106.8809537726
3 ^3B1 -106.8728955868
1 ^1B2 -106.9579129304
2 ^1B2 -106.8793304868
3 ^1B2 -106.8684770137
1 ^3B2 -106.9592791308
2 ^3B2 -106.8809537726
3 ^3B2 -106.8728955868
1 ^1A2 -106.8954243961
2 ^1A2 -106.8938979611
3 ^1A2 -106.7949080990
1 ^3A2 -106.8974028198
2 ^3A2 -106.8942044118
3 ^3A2 -106.7957293035
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 989.729 136.530
Date and time (Linux) : Wed Oct 9 16:44:55 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 30 seconds
Total wall time used in DALTON: 2 minutes 17 seconds
Date and time (Linux) : Wed Oct 9 16:44:55 2019
Host name : nazare066.cluster
Reference in New Issue View Git Blame Copy Permalink