loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
master
BSE-PES/Data/diatomics/LIF/DZ/lif_lif-23.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

8478 lines
360 KiB
Plaintext
Raw Permalink 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 16:40:45 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
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 2.300
*******************************************************************
*********** 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 0.62030285 Isotope 1
3 : 0.00000000 0.00000000 -1.67969715 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 -1.6796971471
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6203028529
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.590161 0.000000 1.000000 0.000000
IC 7.590161 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 66583.44 MHz ( 2.220984 cm-1)
@ Nuclear repulsion energy : 11.739130434783 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 0.54363424 1.38178031 4.60912299
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383288 -2.576268 -1.558616 -0.685604 -0.180306
-0.105117
Huckel EWMO eigenvalues for symmetry : 2
-0.739660 -0.120340
Huckel EWMO eigenvalues for symmetry : 3
-0.739660 -0.120340
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:40:45 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -106.762390997 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.970763
@ MULPOP Li 0.65; F -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.836904128 6.65D-01 -7.45D-02 4 1 1 0
Virial theorem: -V/T = 2.002535
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.854485370 8.75D-02 -1.76D-02 4 1 1 0
Virial theorem: -V/T = 1.991892
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.855829348 2.45D-02 -1.34D-03 4 1 1 0
Virial theorem: -V/T = 1.992457
@ MULPOP Li 0.63; F -0.63;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.855971230 4.71D-03 -1.42D-04 4 1 1 0
Virial theorem: -V/T = 1.992413
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.855976721 8.32D-04 -5.49D-06 4 1 1 0
Virial theorem: -V/T = 1.992409
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.855976831 1.85D-04 -1.11D-07 4 1 1 0
Virial theorem: -V/T = 1.992419
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.855976835 2.21D-05 -3.31D-09 4 1 1 0
Virial theorem: -V/T = 1.992417
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.855976835 2.31D-06 -8.15D-11 4 1 1 0
Virial theorem: -V/T = 1.992417
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.855976835 5.78D-07 -7.82D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.855976834660 5.78D-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 -26.12693649 -2.42692665 -1.41397127 -0.52330839 0.00663749
0.08389807 0.15657916 0.31689268 0.37511783 0.51946124
0.78090940 1.81285694 2.43502932 4.08881483 4.11645699
8.37154663
2 B1 -0.51520805 0.05322187 0.21876622 0.45122857 1.84037227
4.08835799
3 B2 -0.51520805 0.05322187 0.21876622 0.45122857 1.84037227
4.08835799
4 A2 0.37511783 4.11645699
E(LUMO) : 0.00663749 au (symmetry 1)
- E(HOMO) : -0.51520805 au (symmetry 3)
------------------------------------------
gap : 0.52184555 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.855976834660
@ Nuclear repulsion: 11.739130434783
@ Electronic energy: -118.595107269443
@ Final gradient norm: 0.000000577663
Date and time (Linux) : Wed Oct 9 16:40:45 2019
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0006 0.9858 0.2210 -0.2845 0.1431 0.1809 0.3146
2 Li :s 0.0015 0.0129 0.0345 -0.1530 0.0670 0.2352 1.0397
3 Li :s -0.0002 -0.0029 0.0029 -0.0610 -0.9153 -0.5423 -1.5171
4 Li :pz 0.0008 -0.0037 -0.0428 0.0475 0.1282 0.4495 -0.7428
5 Li :pz -0.0002 0.0018 0.0084 -0.0511 0.4745 -1.0690 0.3432
6 Li :dxx -0.0003 -0.0031 -0.0123 0.0536 0.0138 -0.0837 0.1117
7 Li :dyy -0.0003 -0.0031 -0.0123 0.0536 0.0138 -0.0837 0.1117
8 Li :dzz -0.0000 -0.0029 -0.0210 0.0267 -0.0122 0.0374 0.2129
9 F :s 1.0007 -0.0022 0.0106 -0.0051 -0.0045 0.0127 -0.0127
10 F :s 0.0044 0.0875 -0.9390 -0.0711 0.0183 0.1150 -0.0112
11 F :s -0.0026 -0.0140 -0.0391 0.0418 0.0545 -0.1291 0.1308
12 F :pz -0.0005 -0.0532 0.0556 -0.9670 0.0085 0.0594 0.0532
13 F :pz 0.0005 0.0151 0.0199 -0.0695 -0.0198 0.0629 -0.1155
Orbital 8 9 10 11 12 13 14
1 Li :s 0.3476 0.0000 0.4725 -1.4252 0.6938 -0.9073 0.1374
2 Li :s 0.8165 0.0000 1.1114 -5.0287 1.2034 -1.9393 0.1451
3 Li :s -0.7415 -0.0000 -0.5315 -0.1415 -0.1742 0.3325 0.0455
4 Li :pz 0.7840 -0.0000 1.3857 -0.4396 -0.1086 -1.0978 0.0096
5 Li :pz -0.4607 0.0000 -0.4507 0.2003 -0.0707 0.3240 -0.0158
6 Li :dxx 0.2581 -0.4997 -0.2875 1.2846 -0.1572 0.3574 -0.0449
7 Li :dyy 0.2581 0.4997 -0.2875 1.2846 -0.1572 0.3574 -0.0449
8 Li :dzz -0.3155 -0.0000 0.6804 1.2135 -0.4653 -0.0421 -0.0706
9 F :s -0.0028 0.0000 0.0722 -0.0273 -0.0013 -0.7575 0.0189
10 F :s -0.1596 0.0000 -0.1098 0.0106 -0.0013 -3.0699 0.1038
11 F :s -0.0903 -0.0000 -1.3990 0.5980 0.0952 4.9424 -0.0811
12 F :pz 0.1669 -0.0000 -0.1036 -0.0660 -1.3864 0.0204 -0.0819
13 F :pz 0.1243 0.0000 0.0103 -0.4524 2.0078 -0.2141 0.1361
14 F :dxx 0.0026 -0.0045 0.0265 -0.0088 -0.0113 -0.1484 0.2831
15 F :dyy 0.0026 0.0045 0.0265 -0.0088 -0.0113 -0.1484 0.2831
16 F :dzz -0.0035 -0.0000 0.0228 -0.0004 0.0144 -0.1563 -0.5860
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1585 0.1011 -1.2249 0.6416 -0.5406 0.1115
2 Li :px 0.0293 -1.0537 0.7246 -0.2250 0.1564 -0.0550
3 Li :dxz -0.0509 0.0986 0.3223 1.1282 -0.4734 0.0493
4 F :px -0.8984 0.0974 0.1926 -0.3006 -1.4087 0.0640
5 F :px -0.0430 -0.0128 0.0490 -0.4172 2.0757 -0.1133
6 F :dxz 0.0137 -0.0007 0.0042 0.0015 0.0196 1.0018
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1585 0.1011 -1.2249 0.6416 -0.5406 0.1115
2 Li :py 0.0293 -1.0537 0.7246 -0.2250 0.1564 -0.0550
3 Li :dyz -0.0509 0.0986 0.3223 1.1282 -0.4734 0.0493
4 F :py -0.8984 0.0974 0.1926 -0.3006 -1.4087 0.0640
5 F :py -0.0430 -0.0128 0.0490 -0.4172 2.0757 -0.1133
6 F :dyz 0.0137 -0.0007 0.0042 0.0015 0.0196 1.0018
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9995 -0.0610
2 F :dxy -0.0090 1.0013
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:40:45 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -107.0670310916750623
Iter. 1: Coupled cluster CC2 energy : -107.0668119808967447
Iter. 2: Coupled cluster CC2 energy : -107.0695610485638980
Iter. 3: Coupled cluster CC2 energy : -107.0704997882640583
Iter. 4: Coupled cluster CC2 energy : -107.0705126717940203
Iter. 5: Coupled cluster CC2 energy : -107.0705038527351718
Iter. 6: Coupled cluster CC2 energy : -107.0705113804720128
Iter. 7: Coupled cluster CC2 energy : -107.0705130425361773
Iter. 8: Coupled cluster CC2 energy : -107.0705124502807735
Iter. 9: Coupled cluster CC2 energy : -107.0705123845449833
Iter. 10: Coupled cluster CC2 energy : -107.0705125139407272
Iter. 11: Coupled cluster CC2 energy : -107.0705124875650966
Iter. 12: Coupled cluster CC2 energy : -107.0705124785192908
CC2 energy converged to within 0.10D-07 is -107.070512478519
Final 2-norm of the CC vector function: 1.43218838D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8559768347
Total MP2 energy: -107.0670310917
Total CC2 energy: -107.0705124785
+--------------------------------------------+
! 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 0.2139214290 5.8210981955
2 0.3040322937 8.2731395571
3 0.3157423973 8.5917876844
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.856591049509760
@@ 1 2 -106.766480184783688
@@ 1 3 -106.754770081215938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4662 %
Double Excitation Contribution : 7.5338 %
||T1||/||T2|| : 3.5034
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 | | 0.880785 |
| 1 1 | 2 4 | 38 | | 0.303483 |
| 1 1 | 3 4 | 39 | | -0.210707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.072261 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.071994 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.056756 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.086479 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.088755 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057565 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.056756 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.086479 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.088755 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192319
Printed all double excitations greater than 0.054895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8424 %
Double Excitation Contribution : 7.1576 %
||T1||/||T2|| : 3.6015
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 | | 0.260732 |
| 1 1 | 2 4 | 38 | | -0.884053 |
| 1 1 | 3 4 | 39 | | -0.221872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.064512 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.072167 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.074067 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.088283 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.058599 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.074067 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.088283 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.058599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192710
Printed all double excitations greater than 0.053507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4973 %
Double Excitation Contribution : 6.5027 %
||T1||/||T2|| : 3.7919
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 | | 0.649401 |
| 2 2 | 2 1 | 50 | | 0.202155 |
| 3 3 | 1 1 | 54 | | -0.649401 |
| 3 3 | 2 1 | 55 | | -0.202155 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.077255 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.071506 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.060777 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.060777 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.077255 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.071506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.193388
Printed all double excitations greater than 0.051001
--------------------------
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 0.2132656752 5.8032542277
2 0.3010396164 8.1917046632
3 0.3084981739 8.3946623374
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.857246803281029
@@ 1 2 -106.769472862160555
@@ 1 3 -106.762014304643770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9640 %
Double Excitation Contribution (+/-): 1.1172 % / 1.9188 %
||T1||/||T2|| : 5.6514
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 | | 0.897416 |
| 1 1 | 2 4 | 38 | | 0.320224 |
| 1 1 | 3 4 | 39 | | -0.213049 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.035433 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.036671 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.038332 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044080 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.041027 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.045160 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.038332 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044080 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.041027 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.045160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.034848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1710 %
Double Excitation Contribution (+/-): 1.0923 % / 1.7367 %
||T1||/||T2|| : 5.8607
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 | | 0.266108 |
| 1 1 | 2 4 | 38 | | -0.887993 |
| 1 1 | 3 4 | 39 | | -0.244884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.034385 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | -0.036806 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.034429 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.036896 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038820 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.044105 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.034429 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.036896 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038820 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.044105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8009 %
Double Excitation Contribution (+/-): 0.8862 % / 1.3129 %
||T1||/||T2|| : 6.6689
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 | | 0.635678 |
| 2 2 | 2 1 | 50 | | 0.245466 |
| 3 3 | 1 1 | 54 | | 0.635678 |
| 3 3 | 2 1 | 55 | | 0.245466 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033355 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.035590 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.029780 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.029780 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029658
*******************************************************************************
--------------------------
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 0.2435271571 6.6267110374
2 0.2877475156 7.8300082019
3 0.3342293337 9.0948428135
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.826985321418675
@@ 2 2 -106.782764962941059
@@ 2 3 -106.736283144820177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8024 %
Double Excitation Contribution : 7.1976 %
||T1||/||T2|| : 3.5908
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 | | 0.881713 |
| 1 2 | 2 1 | 22 | | 0.309207 |
| 1 2 | 3 1 | 23 | | -0.203614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.058829 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.058779 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.066762 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.099947 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.094846 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057837 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.055015 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083266 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.082493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192668
Printed all double excitations greater than 0.053657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5551 %
Double Excitation Contribution : 7.4449 %
||T1||/||T2|| : 3.5259
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 | | 0.915966 |
| 2 1 | 2 4 | 17 | | 0.278453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.065155 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.086708 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.094573 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059737 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.059105 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.084138 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092914 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059710 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.072142 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.074390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.192411
Printed all double excitations greater than 0.054571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2771 %
Double Excitation Contribution : 6.7229 %
||T1||/||T2|| : 3.7249
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 | | -0.267813 |
| 1 2 | 2 1 | 22 | | 0.885236 |
| 1 2 | 3 1 | 23 | | 0.229432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.059611 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.062893 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.082523 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.097262 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058659 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.052622 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.070692 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.081979 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.053306 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.054251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193160
Printed all double excitations greater than 0.051857
*******************************************************************************
--------------------------
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 0.2426272958 6.6022245656
2 0.2865057395 7.7962177557
3 0.3309964191 9.0068707326
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.827885182727329
@@ 2 2 -106.784006739026097
@@ 2 3 -106.739516059407322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4912 %
Double Excitation Contribution (+/-): 0.7786 % / 1.7302 %
||T1||/||T2|| : 6.2337
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 | | 0.895338 |
| 1 2 | 2 1 | 22 | | 0.334635 |
| 1 2 | 3 1 | 23 | | -0.202015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045392 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.047589 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.036641 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042166 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.038531 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.041826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197475
Printed all double excitations greater than 0.031679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1065 %
Double Excitation Contribution (+/-): 1.0232 % / 1.8703 %
||T1||/||T2|| : 5.7931
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 | | 0.931508 |
| 2 1 | 2 4 | 17 | | 0.300809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.042771 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043472 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047637 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.039181 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.042685 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042957 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047134 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.036632 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.037952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197085
Printed all double excitations greater than 0.034021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5797 %
Double Excitation Contribution (+/-): 0.7472 % / 1.6731 %
||T1||/||T2|| : 6.3496
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 | | -0.294725 |
| 1 2 | 2 1 | 22 | | 0.889898 |
| 1 2 | 3 1 | 23 | | 0.242964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.041124 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.045376 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.032334 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035245 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036319 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.040995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031115
*******************************************************************************
--------------------------
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 0.2435271571 6.6267110374
2 0.2877475156 7.8300082019
3 0.3342293337 9.0948428135
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.826985321418675
@@ 3 2 -106.782764962941059
@@ 3 3 -106.736283144820177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8024 %
Double Excitation Contribution : 7.1976 %
||T1||/||T2|| : 3.5908
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 | | 0.881713 |
| 1 3 | 2 1 | 24 | | 0.309207 |
| 1 3 | 3 1 | 25 | | -0.203614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.082493 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.066762 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.099947 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.094846 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057837 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.058829 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.058779 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.055015 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192668
Printed all double excitations greater than 0.053657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5551 %
Double Excitation Contribution : 7.4449 %
||T1||/||T2|| : 3.5259
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 | | 0.915966 |
| 3 1 | 2 4 | 17 | | 0.278453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.059105 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.084138 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092914 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059710 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.065155 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.086708 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.094573 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059737 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.072142 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.074390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.192411
Printed all double excitations greater than 0.054571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2771 %
Double Excitation Contribution : 6.7229 %
||T1||/||T2|| : 3.7249
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 | | -0.267813 |
| 1 3 | 2 1 | 24 | | 0.885236 |
| 1 3 | 3 1 | 25 | | 0.229432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.054251 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.059611 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.052622 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.070692 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.081979 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.053306 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.062893 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.082523 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.097262 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193160
Printed all double excitations greater than 0.051857
*******************************************************************************
--------------------------
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 0.2426272958 6.6022245656
2 0.2865057395 7.7962177557
3 0.3309964191 9.0068707326
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.827885182727329
@@ 3 2 -106.784006739026097
@@ 3 3 -106.739516059407322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4912 %
Double Excitation Contribution (+/-): 0.7786 % / 1.7302 %
||T1||/||T2|| : 6.2337
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 | | 0.895338 |
| 1 3 | 2 1 | 24 | | 0.334635 |
| 1 3 | 3 1 | 25 | | -0.202015 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.041826 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045392 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.047589 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042166 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.036641 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.038531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197475
Printed all double excitations greater than 0.031679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1065 %
Double Excitation Contribution (+/-): 1.0232 % / 1.8703 %
||T1||/||T2|| : 5.7931
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 | | 0.931508 |
| 3 1 | 2 4 | 17 | | 0.300809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.042685 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047134 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.042771 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043472 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047637 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.036632 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.037952 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.039181 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197085
Printed all double excitations greater than 0.034021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5797 %
Double Excitation Contribution (+/-): 0.7472 % / 1.6731 %
||T1||/||T2|| : 6.3496
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 | | -0.294725 |
| 1 3 | 2 1 | 24 | | 0.889898 |
| 1 3 | 3 1 | 25 | | 0.242964 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035245 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.040995 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.041124 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.045376 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.032334 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031115
*******************************************************************************
--------------------------
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 0.3157431909 8.5918092805
2 0.3172008618 8.6314745216
3 0.4219357391 11.4814555085
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.754769287572032
@@ 4 2 -106.753311616740703
@@ 4 3 -106.648576739421330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9811 %
Double Excitation Contribution : 7.0189 %
||T1||/||T2|| : 3.6397
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 | | 0.647599 |
| 2 3 | 2 1 | 15 | | 0.201588 |
| 3 2 | 1 1 | 9 | | 0.647616 |
| 3 2 | 2 1 | 10 | | 0.201594 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.066264 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.069934 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.058613 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.061989 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.058614 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.061991 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.066263 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192853
Printed all double excitations greater than 0.052987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2590 %
Double Excitation Contribution : 6.7410 %
||T1||/||T2|| : 3.7195
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 | | 0.649035 |
| 2 3 | 2 1 | 15 | | 0.200351 |
| 3 2 | 1 1 | 9 | | -0.648963 |
| 3 2 | 2 1 | 10 | | -0.200328 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.064973 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.069725 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.058355 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.062155 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.058349 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.062148 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.064980 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.193141
Printed all double excitations greater than 0.051927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3348 %
Double Excitation Contribution : 6.6652 %
||T1||/||T2|| : 3.7421
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 | | -0.198625 |
| 2 3 | 2 1 | 15 | | 0.649884 |
| 3 2 | 1 1 | 9 | | -0.198632 |
| 3 2 | 2 1 | 10 | | 0.649908 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.063742 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.056988 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.069403 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.064434 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.063740 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.056986 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.069401 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.064432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193220
Printed all double excitations greater than 0.051634
*******************************************************************************
--------------------------
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 0.3135011256 8.5307995796
2 0.3166677444 8.6169676606
3 0.4186194136 11.3912137017
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.757011352896001
@@ 4 2 -106.753844734089313
@@ 4 3 -106.651893064902723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6610 %
Double Excitation Contribution (+/-): 0.6759 % / 1.6630 %
||T1||/||T2|| : 6.4617
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 | | 0.655992 |
| 2 3 | 2 1 | 15 | | 0.223486 |
| 3 2 | 1 1 | 9 | | 0.656010 |
| 3 2 | 2 1 | 10 | | 0.223491 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.032399 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035026 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031012 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031013 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.032398 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197647
Printed all double excitations greater than 0.030587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5206 %
Double Excitation Contribution (+/-): 0.7077 % / 1.7716 %
||T1||/||T2|| : 6.2716
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 | | -0.662623 |
| 2 3 | 2 1 | 15 | | -0.207634 |
| 3 2 | 1 1 | 9 | | 0.662657 |
| 3 2 | 2 1 | 10 | | 0.207644 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033696 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035780 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.031503 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031505 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033694 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.035778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7205 %
Double Excitation Contribution (+/-): 0.6732 % / 1.6063 %
||T1||/||T2|| : 6.5475
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 | | -0.221915 |
| 2 3 | 2 1 | 15 | | 0.655732 |
| 3 2 | 1 1 | 9 | | -0.221991 |
| 3 2 | 2 1 | 10 | | 0.655947 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.031929 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.031917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.030196
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 : -107.0705124785192908
Iter. 1: Coupled cluster CCSD energy : -107.0640726239313096
Iter. 2: Coupled cluster CCSD energy : -107.0661519340205530
Iter. 3: Coupled cluster CCSD energy : -107.0672843730466184
Iter. 4: Coupled cluster CCSD energy : -107.0672253611782168
Iter. 5: Coupled cluster CCSD energy : -107.0672076457983763
Iter. 6: Coupled cluster CCSD energy : -107.0671936206563970
Iter. 7: Coupled cluster CCSD energy : -107.0671868539113802
Iter. 8: Coupled cluster CCSD energy : -107.0671848165892754
Iter. 9: Coupled cluster CCSD energy : -107.0671856543010136
Iter. 10: Coupled cluster CCSD energy : -107.0671858142123938
Iter. 11: Coupled cluster CCSD energy : -107.0671860276593179
Iter. 12: Coupled cluster CCSD energy : -107.0671860316470116
CCSD energy converged to within 0.10D-07 is -107.067186031647
Final 2-norm of the CC vector function: 1.65978771D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8559768347
Total RSTAR energy: -107.0705124785
Total CCSD energy: -107.0671860316
+--------------------------------------------+
! 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 0.2531922340 6.8897111592
2 0.3410889488 9.2815024363
3 0.3423131593 9.3148148977
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.813993797617144
@@ 1 2 -106.726097082819933
@@ 1 3 -106.724872872351469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4556 %
Double Excitation Contribution : 4.5444 %
||T1||/||T2|| : 4.5831
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 | | 0.872268 |
| 1 1 | 2 4 | 38 | | 0.352921 |
| 1 1 | 3 4 | 39 | | -0.220043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.045031 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.065126 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.055361 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.065493 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050106 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.055361 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.065493 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195403
Printed all double excitations greater than 0.042635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5834 %
Double Excitation Contribution : 4.4166 %
||T1||/||T2|| : 4.6521
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 | | 0.636759 |
| 2 2 | 2 1 | 50 | | 0.252031 |
| 3 3 | 1 1 | 54 | | -0.636759 |
| 3 3 | 2 1 | 55 | | -0.252031 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.060477 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.063418 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.042418 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.043254 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.043254 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.060477 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.063418 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.042418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6403 %
Double Excitation Contribution : 4.3597 %
||T1||/||T2|| : 4.6837
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 | | 0.298706 |
| 1 1 | 2 4 | 38 | | -0.846079 |
| 1 1 | 3 4 | 39 | | -0.278664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.064091 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.046438 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.062163 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.049304 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.046438 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.062163 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.049304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041760
--------------------------
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 0.2513435897 6.8394069886
2 0.3292055797 8.9581395134
3 0.3378490439 9.1933401392
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.815842441927359
@@ 1 2 -106.737980451941027
@@ 1 3 -106.729336987723599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.4974 % / 1.1446 %
||T1||/||T2|| : 7.7395
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 | | 0.877272 |
| 1 1 | 2 4 | 38 | | 0.373872 |
| 1 1 | 3 4 | 39 | | -0.218863 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.032567 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.028195 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.026792 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033084 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.028195 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.026792 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7441 %
Double Excitation Contribution (+/-): 0.4927 % / 0.7632 %
||T1||/||T2|| : 8.8670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.604230 |
| 2 2 | 2 1 | 50 | | 0.297047 |
| 3 3 | 1 1 | 54 | | 0.604230 |
| 3 3 | 2 1 | 55 | | 0.297047 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025217 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4519 %
Double Excitation Contribution (+/-): 0.4692 % / 1.0790 %
||T1||/||T2|| : 7.9746
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 | | 0.318357 |
| 1 1 | 2 4 | 38 | | -0.846430 |
| 1 1 | 3 4 | 39 | | -0.303962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | -0.031791 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.031831 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.031831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024885
*******************************************************************************
--------------------------
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 0.2715440536 7.3890895730
2 0.3245897877 8.8325374246
3 0.3608149047 9.8182730013
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.795641978025103
@@ 2 2 -106.742596243913468
@@ 2 3 -106.706371126914874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2939 %
Double Excitation Contribution : 4.7061 %
||T1||/||T2|| : 4.4999
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 | | 0.876290 |
| 1 2 | 2 1 | 22 | | 0.348101 |
| 1 2 | 3 1 | 23 | | -0.211412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.046652 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.071552 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.082145 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059327 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.056012 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.063776 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.045710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195237
Printed all double excitations greater than 0.043387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5043 %
Double Excitation Contribution : 4.4957 %
||T1||/||T2|| : 4.6091
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 | | 0.895346 |
| 2 1 | 2 4 | 17 | | 0.366415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.056864 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.068967 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051267 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.053820 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066661 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050598 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.044443 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.065588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195453
Printed all double excitations greater than 0.042406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5584 %
Double Excitation Contribution : 4.4416 %
||T1||/||T2|| : 4.6384
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 | | -0.297907 |
| 1 2 | 2 1 | 22 | | 0.869484 |
| 1 2 | 3 1 | 23 | | 0.282896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.047151 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.062264 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.081937 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.059386 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.048367 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.061848 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.045941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195508
Printed all double excitations greater than 0.042150
*******************************************************************************
--------------------------
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 0.2682919437 7.3005951615
2 0.3220745979 8.7640956282
3 0.3567308837 9.7071411356
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.798894087909318
@@ 2 2 -106.745111433730926
@@ 2 3 -106.710455147959038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5054 %
Double Excitation Contribution (+/-): 0.3601 % / 1.1345 %
||T1||/||T2|| : 8.1185
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 | | 0.876469 |
| 1 2 | 2 1 | 22 | | 0.379573 |
| 1 2 | 3 1 | 23 | | -0.206616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.033123 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.040010 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.029381 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.028411 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.026271 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.032175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4590 %
Double Excitation Contribution (+/-): 0.4460 % / 1.0950 %
||T1||/||T2|| : 7.9933
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 | | 0.897290 |
| 2 1 | 2 4 | 17 | | 0.391847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.026702 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026489 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033781 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025430 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.027122 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027717 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033537 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025380 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.033065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5680 %
Double Excitation Contribution (+/-): 0.3431 % / 1.0889 %
||T1||/||T2|| : 8.2965
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 | | -0.335433 |
| 1 2 | 2 1 | 22 | | 0.859401 |
| 1 2 | 3 1 | 23 | | 0.297203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.030501 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.037841 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.029083 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.023990 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.024135 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.030915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023933
*******************************************************************************
--------------------------
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 0.2715440536 7.3890895730
2 0.3245897877 8.8325374246
3 0.3608149047 9.8182730013
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.795641978025103
@@ 3 2 -106.742596243913468
@@ 3 3 -106.706371126914874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2939 %
Double Excitation Contribution : 4.7061 %
||T1||/||T2|| : 4.4999
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 | | 0.876290 |
| 1 3 | 2 1 | 24 | | 0.348101 |
| 1 3 | 3 1 | 25 | | -0.211412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.063776 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.045710 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.071552 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.082145 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059327 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.046652 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.056012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195237
Printed all double excitations greater than 0.043387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5043 %
Double Excitation Contribution : 4.4957 %
||T1||/||T2|| : 4.6091
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 | | 0.895346 |
| 3 1 | 2 4 | 17 | | 0.366415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.053820 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066661 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050598 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.056864 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.068967 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051267 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.044443 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.065588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195453
Printed all double excitations greater than 0.042406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5584 %
Double Excitation Contribution : 4.4416 %
||T1||/||T2|| : 4.6384
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 | | -0.297907 |
| 1 3 | 2 1 | 24 | | 0.869484 |
| 1 3 | 3 1 | 25 | | 0.282896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.047151 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.048367 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.061848 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.045941 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.062264 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.081937 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.059386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195508
Printed all double excitations greater than 0.042150
*******************************************************************************
--------------------------
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 0.2682919437 7.3005951615
2 0.3220745979 8.7640956282
3 0.3567308837 9.7071411356
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.798894087909318
@@ 3 2 -106.745111433730926
@@ 3 3 -106.710455147959038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5054 %
Double Excitation Contribution (+/-): 0.3601 % / 1.1345 %
||T1||/||T2|| : 8.1185
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 | | 0.876469 |
| 1 3 | 2 1 | 24 | | 0.379573 |
| 1 3 | 3 1 | 25 | | -0.206616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.032175 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.033123 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.040010 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.029381 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.028411 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.026271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4590 %
Double Excitation Contribution (+/-): 0.4460 % / 1.0950 %
||T1||/||T2|| : 7.9933
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 | | 0.897290 |
| 3 1 | 2 4 | 17 | | 0.391847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.027122 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033537 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025380 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.026702 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026489 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033781 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025430 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.033065 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5680 %
Double Excitation Contribution (+/-): 0.3431 % / 1.0889 %
||T1||/||T2|| : 8.2965
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 | | -0.335433 |
| 1 3 | 2 1 | 24 | | 0.859401 |
| 1 3 | 3 1 | 25 | | 0.297203 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.023990 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.030915 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.030501 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.037841 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.029083 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.024135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023933
*******************************************************************************
--------------------------
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 0.3410890944 9.2815063978
2 0.3425688910 9.3217737119
3 0.4453757308 12.1192901293
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.726096937238268
@@ 4 2 -106.724617140629334
@@ 4 3 -106.621810300819192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2967 %
Double Excitation Contribution : 4.7033 %
||T1||/||T2|| : 4.5013
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 | | 0.635807 |
| 2 3 | 2 1 | 15 | | 0.251644 |
| 3 2 | 1 1 | 9 | | 0.635807 |
| 3 2 | 2 1 | 10 | | 0.251644 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.049007 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.058911 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047604 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047604 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.049007 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.058911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5676 %
Double Excitation Contribution : 4.4324 %
||T1||/||T2|| : 4.6434
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 | | 0.636847 |
| 2 3 | 2 1 | 15 | | 0.251552 |
| 3 2 | 1 1 | 9 | | -0.636847 |
| 3 2 | 2 1 | 10 | | -0.251552 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.047279 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.058186 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047417 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047417 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.047279 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.058186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195517
Printed all double excitations greater than 0.042106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3478 %
Double Excitation Contribution : 4.6522 %
||T1||/||T2|| : 4.5272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.261979 |
| 2 3 | 2 1 | 15 | | 0.633261 |
| 3 2 | 1 1 | 9 | | -0.261981 |
| 3 2 | 2 1 | 10 | | 0.633268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.047964 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.047321 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.054142 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.058299 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.047963 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.047321 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.054142 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.058298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043138
*******************************************************************************
--------------------------
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 0.3369791368 9.1696687631
2 0.3418801459 9.3030320026
3 0.4415457281 12.0150704533
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.730206894814614
@@ 4 2 -106.725305885793745
@@ 4 3 -106.625640303559209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6327 %
Double Excitation Contribution (+/-): 0.2944 % / 1.0730 %
||T1||/||T2|| : 8.4932
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 | | 0.634398 |
| 2 3 | 2 1 | 15 | | 0.277284 |
| 3 2 | 1 1 | 9 | | 0.634399 |
| 3 2 | 2 1 | 10 | | 0.277285 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.023401 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.028916 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.023401 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.028916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5445 %
Double Excitation Contribution (+/-): 0.3097 % / 1.1458 %
||T1||/||T2|| : 8.2284
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 | | -0.645085 |
| 2 3 | 2 1 | 15 | | -0.258525 |
| 3 2 | 1 1 | 9 | | 0.645085 |
| 3 2 | 2 1 | 10 | | 0.258525 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.024713 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029807 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.024713 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.029807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5792 %
Double Excitation Contribution (+/-): 0.3202 % / 1.1006 %
||T1||/||T2|| : 8.3295
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 | | -0.291639 |
| 2 3 | 2 1 | 15 | | 0.629580 |
| 3 2 | 1 1 | 9 | | -0.291639 |
| 3 2 | 2 1 | 10 | | 0.629579 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028189 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023840
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 : -107.0671860316470116
Iter. 1: Coupled cluster CC3 energy : -107.0708823389927176
Iter. 2: Coupled cluster CC3 energy : -107.0704285331402161
Iter. 3: Coupled cluster CC3 energy : -107.0705209608397723
Iter. 4: Coupled cluster CC3 energy : -107.0705506152712587
Iter. 5: Coupled cluster CC3 energy : -107.0705560620955765
Iter. 6: Coupled cluster CC3 energy : -107.0705555135518381
Iter. 7: Coupled cluster CC3 energy : -107.0705554135016655
Iter. 8: Coupled cluster CC3 energy : -107.0705553992257961
Iter. 9: Coupled cluster CC3 energy : -107.0705553875828855
Iter. 10: Coupled cluster CC3 energy : -107.0705554035318130
Iter. 11: Coupled cluster CC3 energy : -107.0705554024530386
CC3 energy converged to within 0.10D-07 is -107.070555402453
Final 2-norm of the CC vector function: 4.03498629D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8559768347
Total RSTAR energy: -107.0671860316
Total CC3 energy: -107.0705554025
+--------------------------------------------+
! 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= 0.342313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2504405627 6.8148343746
2 0.3419115575 9.3038867580
3 0.3425375465 9.3209207843
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.820114839708964
@@ 1 2 -106.728643844914032
@@ 1 3 -106.728017855946788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2411 %
Double Excitation Contribution : 8.7589 %
||T1||/||T2|| : 3.2275
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 | | 0.855866 |
| 1 1 | 2 4 | 38 | | 0.334936 |
| 1 1 | 3 4 | 39 | | -0.222272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.070435 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.066747 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.063321 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096154 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.097862 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.063321 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096154 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.097862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.191040
Printed all double excitations greater than 0.059191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0773 %
Double Excitation Contribution : 7.9227 %
||T1||/||T2|| : 3.4091
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 | | 0.280033 |
| 1 1 | 2 4 | 38 | | -0.840321 |
| 1 1 | 3 4 | 39 | | -0.267742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.057931 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.066082 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.079879 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.090636 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.079879 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.090636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.191914
Printed all double excitations greater than 0.056295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0283 %
Double Excitation Contribution : 6.9717 %
||T1||/||T2|| : 3.6529
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 | | 0.627020 |
| 2 2 | 2 1 | 50 | | 0.251156 |
| 3 3 | 1 1 | 54 | | -0.627020 |
| 3 3 | 2 1 | 55 | | -0.251156 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084253 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.079642 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.059723 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.059723 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084253 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.079642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192902
Printed all double excitations greater than 0.052808
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= 0.342538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250441 6.814837
2 0.341912 9.303898
3 0.342538 9.320928
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.728017585866127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2411 %
Double Excitation Contribution : 8.7589 %
||T1||/||T2|| : 3.2275
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 | | 0.855867 |
| 1 1 | 2 4 | 38 | | 0.334934 |
| 1 1 | 3 4 | 39 | | -0.222272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.070435 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.066747 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.063321 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096154 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.097862 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.063321 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096154 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.097862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.191040
Printed all double excitations greater than 0.059191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0773 %
Double Excitation Contribution : 7.9227 %
||T1||/||T2|| : 3.4091
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 | | 0.280032 |
| 1 1 | 2 4 | 38 | | -0.840321 |
| 1 1 | 3 4 | 39 | | -0.267742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.057931 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.066082 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.079879 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.090636 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.079879 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.090636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.191914
Printed all double excitations greater than 0.056295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0283 %
Double Excitation Contribution : 6.9717 %
||T1||/||T2|| : 3.6529
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 | | 0.627020 |
| 2 2 | 2 1 | 50 | | 0.251156 |
| 3 3 | 1 1 | 54 | | -0.627020 |
| 3 3 | 2 1 | 55 | | -0.251156 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084253 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.079642 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.059723 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.059723 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084253 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.079642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192902
Printed all double excitations greater than 0.052808
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= 0.341912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250440 6.814829
2 0.341911 9.303866
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.728644599447151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2411 %
Double Excitation Contribution : 8.7589 %
||T1||/||T2|| : 3.2275
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 | | 0.855866 |
| 1 1 | 2 4 | 38 | | 0.334938 |
| 1 1 | 3 4 | 39 | | -0.222271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.070435 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.066747 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.063321 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096154 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.097862 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.063321 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096154 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.097862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.191040
Printed all double excitations greater than 0.059191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0773 %
Double Excitation Contribution : 7.9227 %
||T1||/||T2|| : 3.4091
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 | | 0.280034 |
| 1 1 | 2 4 | 38 | | -0.840320 |
| 1 1 | 3 4 | 39 | | -0.267743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.057931 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.066082 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.079879 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.090636 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.079879 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.090636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.191914
Printed all double excitations greater than 0.056295
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250740 6.822981
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250740 6.822988
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.819815186417486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5586 %
Double Excitation Contribution : 8.4414 %
||T1||/||T2|| : 3.2934
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 | | 0.857123 |
| 1 1 | 2 4 | 38 | | 0.336170 |
| 1 1 | 3 4 | 39 | | -0.222270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.068882 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.066848 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.060944 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.093421 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.096036 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.060944 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.093421 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.096036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191373
Printed all double excitations greater than 0.058108
--------------------------
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= 0.337849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2491031874 6.7784425414
2 0.3323431017 9.0435158311
3 0.3384406659 9.2094389917
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.821452215010552
@@ 1 2 -106.738212300707929
@@ 1 3 -106.732114736567482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4453 %
Double Excitation Contribution (+/-): 1.2688 % / 2.2859 %
||T1||/||T2|| : 5.2088
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 | | 0.873622 |
| 1 1 | 2 4 | 38 | | 0.356439 |
| 1 1 | 3 4 | 39 | | -0.224968 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043736 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049439 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043139 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049999 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043736 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049439 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043139 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196413
Printed all double excitations greater than 0.037708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8335 %
Double Excitation Contribution (+/-): 1.0120 % / 1.1545 %
||T1||/||T2|| : 6.7199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.206537 |
| 2 2 | 1 1 | 49 | | 0.598222 |
| 2 2 | 2 1 | 50 | | 0.290417 |
| 3 3 | 1 1 | 54 | | 0.598222 |
| 3 3 | 2 1 | 55 | | 0.290417 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032424 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.035518 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.032961 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.032961 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9183 %
Double Excitation Contribution (+/-): 1.0693 % / 2.0124 %
||T1||/||T2|| : 5.6080
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 | | 0.295945 |
| 1 1 | 2 4 | 38 | | -0.839302 |
| 1 1 | 3 4 | 39 | | -0.287847 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.041441 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.037073 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.045928 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.041441 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.037073 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.045928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035109
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= 0.338441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249110 6.778621
2 0.332347 9.043625
3 0.338447 9.209600
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.732108820209149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4453 %
Double Excitation Contribution (+/-): 1.2688 % / 2.2859 %
||T1||/||T2|| : 5.2088
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 | | 0.873621 |
| 1 1 | 2 4 | 38 | | 0.356442 |
| 1 1 | 3 4 | 39 | | -0.224967 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043736 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049438 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043139 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049999 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043736 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049438 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043139 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196413
Printed all double excitations greater than 0.037708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8335 %
Double Excitation Contribution (+/-): 1.0120 % / 1.1545 %
||T1||/||T2|| : 6.7200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.206471 |
| 2 2 | 1 1 | 49 | | 0.598233 |
| 2 2 | 2 1 | 50 | | 0.290423 |
| 3 3 | 1 1 | 54 | | 0.598233 |
| 3 3 | 2 1 | 55 | | 0.290423 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032425 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.035518 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.032961 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.032961 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9183 %
Double Excitation Contribution (+/-): 1.0693 % / 2.0124 %
||T1||/||T2|| : 5.6080
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 | | 0.295952 |
| 1 1 | 2 4 | 38 | | -0.839316 |
| 1 1 | 3 4 | 39 | | -0.287854 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.041441 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.037074 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.045929 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.041441 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.037074 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.045929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035110
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= 0.332347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249133 6.779245
2 0.332343 9.043507
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.738212619355949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4549 %
Double Excitation Contribution (+/-): 1.2649 % / 2.2802 %
||T1||/||T2|| : 5.2161
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 | | 0.873680 |
| 1 1 | 2 4 | 38 | | 0.356439 |
| 1 1 | 3 4 | 39 | | -0.224970 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043651 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049350 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043081 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049942 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043651 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049350 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043081 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8372 %
Double Excitation Contribution (+/-): 1.0100 % / 1.1528 %
||T1||/||T2|| : 6.7257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.206488 |
| 2 2 | 1 1 | 49 | | 0.598254 |
| 2 2 | 2 1 | 50 | | 0.290409 |
| 3 3 | 1 1 | 54 | | 0.598254 |
| 3 3 | 2 1 | 55 | | 0.290409 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032398 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.035460 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.032921 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.032921 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029413
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249366 6.785589
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249368 6.785654
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 -106.821187198698297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5945 %
Double Excitation Contribution (+/-): 1.2038 % / 2.2016 %
||T1||/||T2|| : 5.3258
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 | | 0.873999 |
| 1 1 | 2 4 | 38 | | 0.357485 |
| 1 1 | 3 4 | 39 | | -0.224722 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042275 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.048065 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.042180 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049068 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042275 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.048065 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.042180 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196565
Printed all double excitations greater than 0.036908
*******************************************************************************
--------------------------
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= 0.360815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2717415569 7.3944639110
2 0.3235812986 8.8050950406
3 0.3630044766 9.8778542831
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.798813845538263
@@ 2 2 -106.746974103809038
@@ 2 3 -106.707550925837879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9049 %
Double Excitation Contribution : 8.0951 %
||T1||/||T2|| : 3.3694
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 | | 0.861085 |
| 1 2 | 2 1 | 22 | | 0.337888 |
| 1 2 | 3 1 | 23 | | -0.212031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057196 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.065982 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.102769 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.106844 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058339 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.058566 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089634 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.089893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191734
Printed all double excitations greater than 0.056904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7853 %
Double Excitation Contribution : 8.2147 %
||T1||/||T2|| : 3.3426
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 | | 0.878437 |
| 2 1 | 2 4 | 17 | | 0.358346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066660 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094149 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099256 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.062379 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.091612 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097170 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.068016 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.067199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6545 %
Double Excitation Contribution : 7.3455 %
||T1||/||T2|| : 3.5516
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 | | -0.288276 |
| 1 2 | 2 1 | 22 | | 0.858325 |
| 1 2 | 3 1 | 23 | | 0.274847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.062227 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.088754 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.104123 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058996 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076109 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.084472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054205
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= 0.363004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271739 7.394383
2 0.323575 8.804913
3 0.363003 9.877823
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 -106.707552075150545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8989 %
Double Excitation Contribution : 8.1011 %
||T1||/||T2|| : 3.3681
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 | | 0.861057 |
| 1 2 | 2 1 | 22 | | 0.337868 |
| 1 2 | 3 1 | 23 | | -0.212036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057230 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.066023 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.102818 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.106877 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058341 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.058607 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089682 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.089925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191728
Printed all double excitations greater than 0.056925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7788 %
Double Excitation Contribution : 8.2212 %
||T1||/||T2|| : 3.3412
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 | | 0.878398 |
| 2 1 | 2 4 | 17 | | 0.358347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066707 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094203 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099292 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.062426 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.091667 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097207 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.068055 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.067205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191602
Printed all double excitations greater than 0.057345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6496 %
Double Excitation Contribution : 7.3504 %
||T1||/||T2|| : 3.5503
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 | | -0.288256 |
| 1 2 | 2 1 | 22 | | 0.858309 |
| 1 2 | 3 1 | 23 | | 0.274836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.062261 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.088791 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.104151 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.059000 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076148 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.084500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054223
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= 0.323575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271788 7.395735
2 0.323658 8.807174
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.746897687711240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0031 %
Double Excitation Contribution : 7.9969 %
||T1||/||T2|| : 3.3919
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 | | 0.861565 |
| 1 2 | 2 1 | 22 | | 0.338055 |
| 1 2 | 3 1 | 23 | | -0.212097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.056660 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.065311 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.102003 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.106319 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058405 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.057776 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.088737 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.089300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191837
Printed all double excitations greater than 0.056557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8957 %
Double Excitation Contribution : 8.1043 %
||T1||/||T2|| : 3.3674
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 | | 0.879013 |
| 2 1 | 2 4 | 17 | | 0.358443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.065843 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.093152 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098590 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.061482 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.090579 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.096489 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.067439 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.067244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191725
Printed all double excitations greater than 0.056936
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271848 7.397362
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.798707348948767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1305 %
Double Excitation Contribution : 7.8695 %
||T1||/||T2|| : 3.4216
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 | | 0.862156 |
| 1 2 | 2 1 | 22 | | 0.338352 |
| 1 2 | 3 1 | 23 | | -0.212155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.064441 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.100998 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.105625 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058486 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.056750 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.087562 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.088515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191969
Printed all double excitations greater than 0.056105
*******************************************************************************
--------------------------
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= 0.356731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2696114006 7.3364994098
2 0.3216901535 8.7536343640
3 0.3593367146 9.7780494014
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.800944001828981
@@ 2 2 -106.748865248934166
@@ 2 3 -106.711218687866690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2300 %
Double Excitation Contribution (+/-): 0.7666 % / 2.0035 %
||T1||/||T2|| : 5.9246
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 | | 0.874023 |
| 1 2 | 2 1 | 22 | | 0.368525 |
| 1 2 | 3 1 | 23 | | -0.210441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.049153 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052924 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040122 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045704 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.039612 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.045673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9554 %
Double Excitation Contribution (+/-): 0.9886 % / 2.0560 %
||T1||/||T2|| : 5.6431
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 | | 0.892479 |
| 2 1 | 2 4 | 17 | | 0.385527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045742 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041398 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049413 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042511 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046438 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043053 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4798 %
Double Excitation Contribution (+/-): 0.6777 % / 1.8425 %
||T1||/||T2|| : 6.2193
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 | | -0.321478 |
| 1 2 | 2 1 | 22 | | 0.860276 |
| 1 2 | 3 1 | 23 | | 0.290392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.043965 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.048970 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033724 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.037954 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035133 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.042648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.031750
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= 0.359337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269604 7.336303
2 0.321682 8.753409
3 0.359336 9.778017
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.711219867401581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2271 %
Double Excitation Contribution (+/-): 0.7673 % / 2.0055 %
||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 | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.874022 |
| 1 2 | 2 1 | 22 | | 0.368486 |
| 1 2 | 3 1 | 23 | | -0.210453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.049183 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052943 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040150 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045739 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.039627 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.045696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9521 %
Double Excitation Contribution (+/-): 0.9898 % / 2.0581 %
||T1||/||T2|| : 5.6400
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 | | 0.892454 |
| 2 1 | 2 4 | 17 | | 0.385537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045778 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041421 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049438 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042545 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046473 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043075 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4777 %
Double Excitation Contribution (+/-): 0.6784 % / 1.8439 %
||T1||/||T2|| : 6.2166
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 | | -0.321452 |
| 1 2 | 2 1 | 22 | | 0.860274 |
| 1 2 | 3 1 | 23 | | 0.290382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.043988 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.048983 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033748 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.037978 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035149 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.042662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197462
Printed all double excitations greater than 0.031764
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= 0.321682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269626 7.336891
2 0.321742 8.755054
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.748813091361754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2669 %
Double Excitation Contribution (+/-): 0.7537 % / 1.9794 %
||T1||/||T2|| : 5.9656
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 | | 0.874201 |
| 1 2 | 2 1 | 22 | | 0.368570 |
| 1 2 | 3 1 | 23 | | -0.210485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048770 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052661 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039665 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045276 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.039310 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.045387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197248
Printed all double excitations greater than 0.033064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9997 %
Double Excitation Contribution (+/-): 0.9719 % / 2.0285 %
||T1||/||T2|| : 5.6859
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 | | 0.892708 |
| 2 1 | 2 4 | 17 | | 0.385546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045254 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041069 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049086 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.041978 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045938 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042708 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034643
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269665 7.337950
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.800890682430307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3188 %
Double Excitation Contribution (+/-): 0.7353 % / 1.9459 %
||T1||/||T2|| : 6.0247
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 | | 0.874263 |
| 1 2 | 2 1 | 22 | | 0.369053 |
| 1 2 | 3 1 | 23 | | -0.210369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048226 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052282 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038999 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044675 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.038863 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.044977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032749
*******************************************************************************
--------------------------
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= 0.360815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2717415569 7.3944639110
2 0.3235812986 8.8050950406
3 0.3630044766 9.8778542831
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.798813845538263
@@ 3 2 -106.746974103809038
@@ 3 3 -106.707550925837879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9049 %
Double Excitation Contribution : 8.0951 %
||T1||/||T2|| : 3.3694
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 | | 0.861085 |
| 1 3 | 2 1 | 24 | | 0.337888 |
| 1 3 | 3 1 | 25 | | -0.212031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.089893 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.065982 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.102769 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.106844 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058339 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057196 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.058566 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191734
Printed all double excitations greater than 0.056904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7853 %
Double Excitation Contribution : 8.2147 %
||T1||/||T2|| : 3.3426
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 | | 0.878437 |
| 3 1 | 2 4 | 17 | | 0.358346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.062379 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.091612 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097170 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066660 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094149 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099256 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.068016 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.067199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6545 %
Double Excitation Contribution : 7.3455 %
||T1||/||T2|| : 3.5516
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 | | -0.288276 |
| 1 3 | 2 1 | 24 | | 0.858325 |
| 1 3 | 3 1 | 25 | | 0.274847 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076109 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.084472 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.062227 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.088754 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.104123 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054205
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= 0.363004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271739 7.394383
2 0.323575 8.804913
3 0.363003 9.877823
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 -106.707552075150545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8989 %
Double Excitation Contribution : 8.1011 %
||T1||/||T2|| : 3.3681
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 | | 0.861057 |
| 1 3 | 2 1 | 24 | | 0.337868 |
| 1 3 | 3 1 | 25 | | -0.212036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.089925 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.066023 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.102818 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.106877 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058341 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057230 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.058607 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191728
Printed all double excitations greater than 0.056925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7788 %
Double Excitation Contribution : 8.2212 %
||T1||/||T2|| : 3.3412
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 | | 0.878398 |
| 3 1 | 2 4 | 17 | | 0.358347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.062426 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.091667 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097207 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066707 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094203 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099292 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.068055 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.067205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191602
Printed all double excitations greater than 0.057345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6496 %
Double Excitation Contribution : 7.3504 %
||T1||/||T2|| : 3.5503
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 | | -0.288256 |
| 1 3 | 2 1 | 24 | | 0.858309 |
| 1 3 | 3 1 | 25 | | 0.274836 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076148 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.084500 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.062261 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.088791 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.104151 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.059000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054223
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= 0.323575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271788 7.395735
2 0.323658 8.807174
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.746897687711240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0031 %
Double Excitation Contribution : 7.9969 %
||T1||/||T2|| : 3.3919
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 | | 0.861565 |
| 1 3 | 2 1 | 24 | | 0.338055 |
| 1 3 | 3 1 | 25 | | -0.212097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.089300 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.065311 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.102003 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.106319 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058405 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.056660 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.057776 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.088737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191837
Printed all double excitations greater than 0.056557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8957 %
Double Excitation Contribution : 8.1043 %
||T1||/||T2|| : 3.3674
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 | | 0.879013 |
| 3 1 | 2 4 | 17 | | 0.358443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.061482 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.090579 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.096489 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.065843 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.093152 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098590 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.067439 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.067244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191725
Printed all double excitations greater than 0.056936
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271848 7.397362
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.798707348948767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1305 %
Double Excitation Contribution : 7.8695 %
||T1||/||T2|| : 3.4216
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 | | 0.862156 |
| 1 3 | 2 1 | 24 | | 0.338352 |
| 1 3 | 3 1 | 25 | | -0.212155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.088515 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.064441 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.100998 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.105625 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058486 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.056750 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.087562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191969
Printed all double excitations greater than 0.056105
*******************************************************************************
--------------------------
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= 0.356731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2696114006 7.3364994098
2 0.3216901535 8.7536343640
3 0.3593367146 9.7780494014
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.800944001828967
@@ 3 2 -106.748865248934166
@@ 3 3 -106.711218687866690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2300 %
Double Excitation Contribution (+/-): 0.7666 % / 2.0035 %
||T1||/||T2|| : 5.9246
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 | | 0.874023 |
| 1 3 | 2 1 | 24 | | 0.368525 |
| 1 3 | 3 1 | 25 | | -0.210441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.045673 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.049153 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052924 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045704 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040122 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.039612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9554 %
Double Excitation Contribution (+/-): 0.9886 % / 2.0560 %
||T1||/||T2|| : 5.6431
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 | | 0.892479 |
| 3 1 | 2 4 | 17 | | 0.385527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046438 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049304 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045742 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041398 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049413 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042511 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4798 %
Double Excitation Contribution (+/-): 0.6777 % / 1.8425 %
||T1||/||T2|| : 6.2193
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 | | -0.321478 |
| 1 3 | 2 1 | 24 | | 0.860276 |
| 1 3 | 3 1 | 25 | | 0.290392 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.037954 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.042648 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.043965 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.048970 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033724 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.031750
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= 0.359337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269604 7.336303
2 0.321682 8.753409
3 0.359336 9.778017
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.711219867401567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2271 %
Double Excitation Contribution (+/-): 0.7673 % / 2.0055 %
||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 | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.874022 |
| 1 3 | 2 1 | 24 | | 0.368486 |
| 1 3 | 3 1 | 25 | | -0.210453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.045696 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.049183 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052943 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045739 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040150 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.039627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9521 %
Double Excitation Contribution (+/-): 0.9898 % / 2.0581 %
||T1||/||T2|| : 5.6400
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 | | 0.892454 |
| 3 1 | 2 4 | 17 | | 0.385537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046473 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049328 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045778 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041421 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049438 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042545 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4777 %
Double Excitation Contribution (+/-): 0.6784 % / 1.8439 %
||T1||/||T2|| : 6.2166
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 | | -0.321452 |
| 1 3 | 2 1 | 24 | | 0.860274 |
| 1 3 | 3 1 | 25 | | 0.290382 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.037978 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.042662 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.043988 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.048983 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033748 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197462
Printed all double excitations greater than 0.031764
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= 0.321682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269626 7.336891
2 0.321742 8.755054
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.748813091361754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2669 %
Double Excitation Contribution (+/-): 0.7537 % / 1.9794 %
||T1||/||T2|| : 5.9656
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 | | 0.874201 |
| 1 3 | 2 1 | 24 | | 0.368570 |
| 1 3 | 3 1 | 25 | | -0.210485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.045387 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048770 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052661 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045276 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039665 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.039310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197248
Printed all double excitations greater than 0.033064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9997 %
Double Excitation Contribution (+/-): 0.9719 % / 2.0285 %
||T1||/||T2|| : 5.6859
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 | | 0.892708 |
| 3 1 | 2 4 | 17 | | 0.385546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045938 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048969 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045254 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041069 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049086 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.041978 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034643
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269665 7.337950
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.800890682430307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3188 %
Double Excitation Contribution (+/-): 0.7353 % / 1.9459 %
||T1||/||T2|| : 6.0247
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 | | 0.874263 |
| 1 3 | 2 1 | 24 | | 0.369053 |
| 1 3 | 3 1 | 25 | | -0.210369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.044977 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048226 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052282 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044675 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038999 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.038863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032749
*******************************************************************************
--------------------------
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= 0.445376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3424809013 9.3193793902
2 0.3441156096 9.3638620661
3 0.4465292064 12.1506777963
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.728074501141521
@@ 4 2 -106.726439792831172
@@ 4 3 -106.624026196053279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2702 %
Double Excitation Contribution : 7.7298 %
||T1||/||T2|| : 3.4550
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 | | 0.624439 |
| 2 3 | 2 1 | 15 | | 0.250167 |
| 3 2 | 1 1 | 9 | | 0.624439 |
| 3 2 | 2 1 | 10 | | 0.250167 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069734 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.075652 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062964 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065320 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062964 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065320 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069734 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192115
Printed all double excitations greater than 0.055605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5051 %
Double Excitation Contribution : 7.4949 %
||T1||/||T2|| : 3.5132
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 | | 0.625860 |
| 2 3 | 2 1 | 15 | | 0.248989 |
| 3 2 | 1 1 | 9 | | -0.625860 |
| 3 2 | 2 1 | 10 | | -0.248989 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068710 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.075173 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063053 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065412 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063053 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.065412 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068710 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192359
Printed all double excitations greater than 0.054754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4896 %
Double Excitation Contribution : 7.5104 %
||T1||/||T2|| : 3.5092
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 | | -0.256794 |
| 2 3 | 2 1 | 15 | | 0.623988 |
| 3 2 | 1 1 | 9 | | -0.256794 |
| 3 2 | 2 1 | 10 | | 0.623986 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.066856 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.062452 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.071241 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.072702 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.066857 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.062452 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.071241 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.072702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192343
Printed all double excitations greater than 0.054810
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= 0.446529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342481 9.319378
2 0.344116 9.363866
3 0.446530 12.150693
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.624025645329255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2702 %
Double Excitation Contribution : 7.7298 %
||T1||/||T2|| : 3.4550
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 | | 0.624438 |
| 2 3 | 2 1 | 15 | | 0.250169 |
| 3 2 | 1 1 | 9 | | 0.624438 |
| 3 2 | 2 1 | 10 | | 0.250169 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069734 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.075652 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062964 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065319 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062964 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065319 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069734 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192115
Printed all double excitations greater than 0.055605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5051 %
Double Excitation Contribution : 7.4949 %
||T1||/||T2|| : 3.5132
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 | | 0.625860 |
| 2 3 | 2 1 | 15 | | 0.248989 |
| 3 2 | 1 1 | 9 | | -0.625860 |
| 3 2 | 2 1 | 10 | | -0.248989 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068710 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.075173 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063053 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065412 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063053 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.065412 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068710 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192359
Printed all double excitations greater than 0.054754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4896 %
Double Excitation Contribution : 7.5104 %
||T1||/||T2|| : 3.5092
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 | | -0.256798 |
| 2 3 | 2 1 | 15 | | 0.623986 |
| 3 2 | 1 1 | 9 | | -0.256798 |
| 3 2 | 2 1 | 10 | | 0.623984 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.066856 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.062452 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.071241 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.072702 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.066856 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.062452 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.071241 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.072702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192343
Printed all double excitations greater than 0.054810
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= 0.344116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342538 9.320937
2 0.344157 9.364994
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.726398192648858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4907 %
Double Excitation Contribution : 7.5093 %
||T1||/||T2|| : 3.5095
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 | | 0.625270 |
| 2 3 | 2 1 | 15 | | 0.250275 |
| 3 2 | 1 1 | 9 | | 0.625270 |
| 3 2 | 2 1 | 10 | | 0.250275 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.068374 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.074719 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061434 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064292 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061434 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064292 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068374 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192344
Printed all double excitations greater than 0.054806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7312 %
Double Excitation Contribution : 7.2688 %
||T1||/||T2|| : 3.5717
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 | | 0.626637 |
| 2 3 | 2 1 | 15 | | 0.249247 |
| 3 2 | 1 1 | 9 | | -0.626637 |
| 3 2 | 2 1 | 10 | | -0.249247 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.067296 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.074223 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061491 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064363 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061491 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.064363 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.067296 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192594
Printed all double excitations greater than 0.053922
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342538 9.320920
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.728017894402925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4936 %
Double Excitation Contribution : 7.5064 %
||T1||/||T2|| : 3.5103
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 | | 0.625274 |
| 2 3 | 2 1 | 15 | | 0.250293 |
| 3 2 | 1 1 | 9 | | 0.625274 |
| 3 2 | 2 1 | 10 | | 0.250293 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.068353 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.074705 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061417 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064278 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061417 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064278 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068353 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192347
Printed all double excitations greater than 0.054796
*******************************************************************************
--------------------------
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= 0.441546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3392529216 9.2315415939
2 0.3435872315 9.3494841648
3 0.4432710685 12.0620193550
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.731302480855604
@@ 4 2 -106.726968170995107
@@ 4 3 -106.627284333919178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5885 %
Double Excitation Contribution (+/-): 0.5550 % / 1.8564 %
||T1||/||T2|| : 6.3615
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 | | 0.631325 |
| 2 3 | 2 1 | 15 | | 0.275227 |
| 3 2 | 1 1 | 9 | | 0.631325 |
| 3 2 | 2 1 | 10 | | 0.275227 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034475 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037801 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032249 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032249 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034475 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4561 %
Double Excitation Contribution (+/-): 0.5915 % / 1.9523 %
||T1||/||T2|| : 6.1895
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 | | -0.640999 |
| 2 3 | 2 1 | 15 | | -0.258179 |
| 3 2 | 1 1 | 9 | | 0.640999 |
| 3 2 | 2 1 | 10 | | 0.258179 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035757 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038838 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032894 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032894 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035757 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4950 %
Double Excitation Contribution (+/-): 0.6466 % / 1.8584 %
||T1||/||T2|| : 6.2386
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 | | -0.284305 |
| 2 3 | 2 1 | 15 | | 0.628496 |
| 3 2 | 1 1 | 9 | | -0.284305 |
| 3 2 | 2 1 | 10 | | 0.628495 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032386 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.035824 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032386 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.035824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031654
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= 0.443271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339266 9.231886
2 0.343600 9.349831
3 0.443283 12.062353
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.627272065546208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5886 %
Double Excitation Contribution (+/-): 0.5550 % / 1.8564 %
||T1||/||T2|| : 6.3615
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 | | 0.631318 |
| 2 3 | 2 1 | 15 | | 0.275242 |
| 3 2 | 1 1 | 9 | | 0.631318 |
| 3 2 | 2 1 | 10 | | 0.275242 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034475 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037800 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032248 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032248 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034475 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4561 %
Double Excitation Contribution (+/-): 0.5915 % / 1.9523 %
||T1||/||T2|| : 6.1895
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 | | -0.640999 |
| 2 3 | 2 1 | 15 | | -0.258179 |
| 3 2 | 1 1 | 9 | | 0.640999 |
| 3 2 | 2 1 | 10 | | 0.258179 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035757 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038838 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032894 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032894 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035757 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4950 %
Double Excitation Contribution (+/-): 0.6466 % / 1.8584 %
||T1||/||T2|| : 6.2386
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 | | -0.284325 |
| 2 3 | 2 1 | 15 | | 0.628488 |
| 3 2 | 1 1 | 9 | | -0.284325 |
| 3 2 | 2 1 | 10 | | 0.628487 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032386 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.035823 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032386 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.035823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031654
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= 0.343600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339258 9.231667
2 0.343618 9.350309
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.726937872766499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6673 %
Double Excitation Contribution (+/-): 0.5345 % / 1.7982 %
||T1||/||T2|| : 6.4706
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 | | 0.631574 |
| 2 3 | 2 1 | 15 | | 0.275331 |
| 3 2 | 1 1 | 9 | | 0.631574 |
| 3 2 | 2 1 | 10 | | 0.275331 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033765 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037313 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031716 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031716 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033765 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5373 %
Double Excitation Contribution (+/-): 0.5694 % / 1.8933 %
||T1||/||T2|| : 6.2933
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 | | -0.641350 |
| 2 3 | 2 1 | 15 | | -0.258102 |
| 3 2 | 1 1 | 9 | | 0.641350 |
| 3 2 | 2 1 | 10 | | 0.258102 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035045 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038345 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032364 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032364 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035045 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197522
Printed all double excitations greater than 0.031386
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339254 9.231566
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.731301593761373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6702 %
Double Excitation Contribution (+/-): 0.5337 % / 1.7961 %
||T1||/||T2|| : 6.4747
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 | | 0.631587 |
| 2 3 | 2 1 | 15 | | 0.275334 |
| 3 2 | 1 1 | 9 | | 0.631587 |
| 3 2 | 2 1 | 10 | | 0.275334 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033731 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037292 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031697 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031697 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033731 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197656
Printed all double excitations greater than 0.030527
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8559768347
Total MP2 energy: -107.0670310917
Total CC2 energy: -107.0705124785
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2139214 | 5.82110 | 46950.326 | 92.47 |
| ^1A1 | 2 | 0.3040323 | 8.27314 | 66727.375 | 92.84 |
| ^1A1 | 3 | 0.3157424 | 8.59179 | 69297.446 | 93.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2132657 | 5.80325 | 46806.405 | 96.96 |
| ^3A1 | 2 | 0.3010396 | 8.19170 | 66070.558 | 97.17 |
| ^3A1 | 3 | 0.3084982 | 8.39466 | 67707.522 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2435272 | 6.62671 | 53448.033 | 92.80 |
| ^1B1 | 2 | 0.2877475 | 7.83001 | 63153.279 | 92.56 |
| ^1B1 | 3 | 0.3342293 | 9.09484 | 73354.859 | 93.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2426273 | 6.60222 | 53250.536 | 97.49 |
| ^3B1 | 2 | 0.2865057 | 7.79622 | 62880.741 | 97.11 |
| ^3B1 | 3 | 0.3309964 | 9.00687 | 72645.316 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2435272 | 6.62671 | 53448.033 | 92.80 |
| ^1B2 | 2 | 0.2877475 | 7.83001 | 63153.279 | 92.56 |
| ^1B2 | 3 | 0.3342293 | 9.09484 | 73354.859 | 93.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2426273 | 6.60222 | 53250.536 | 97.49 |
| ^3B2 | 2 | 0.2865057 | 7.79622 | 62880.741 | 97.11 |
| ^3B2 | 3 | 0.3309964 | 9.00687 | 72645.316 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3157432 | 8.59181 | 69297.620 | 92.98 |
| ^1A2 | 2 | 0.3172009 | 8.63147 | 69617.542 | 93.26 |
| ^1A2 | 3 | 0.4219357 | 11.48146 | 92604.190 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3135011 | 8.53080 | 68805.543 | 97.66 |
| ^3A2 | 2 | 0.3166677 | 8.61697 | 69500.536 | 97.52 |
| ^3A2 | 3 | 0.4186194 | 11.39121 | 91876.341 | 97.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8565910495
2 ^1A1 -106.7664801848
3 ^1A1 -106.7547700812
1 ^3A1 -106.8572468033
2 ^3A1 -106.7694728622
3 ^3A1 -106.7620143046
1 ^1B1 -106.8269853214
2 ^1B1 -106.7827649629
3 ^1B1 -106.7362831448
1 ^3B1 -106.8278851827
2 ^3B1 -106.7840067390
3 ^3B1 -106.7395160594
1 ^1B2 -106.8269853214
2 ^1B2 -106.7827649629
3 ^1B2 -106.7362831448
1 ^3B2 -106.8278851827
2 ^3B2 -106.7840067390
3 ^3B2 -106.7395160594
1 ^1A2 -106.7547692876
2 ^1A2 -106.7533116167
3 ^1A2 -106.6485767394
1 ^3A2 -106.7570113529
2 ^3A2 -106.7538447341
3 ^3A2 -106.6518930649
Total SCF energy: -106.8559768347
Total RSTAR energy: -107.0705124785
Total CCSD energy: -107.0671860316
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2531922 | 6.88971 | 55569.272 | 95.46 |
| ^1A1 | 2 | 0.3410889 | 9.28150 | 74860.371 | 95.58 |
| ^1A1 | 3 | 0.3423132 | 9.31481 | 75129.054 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2513436 | 6.83941 | 55163.541 | 98.36 |
| ^3A1 | 2 | 0.3292056 | 8.95814 | 72252.273 | 98.74 |
| ^3A1 | 3 | 0.3378490 | 9.19334 | 74149.294 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2715441 | 7.38909 | 59597.031 | 95.29 |
| ^1B1 | 2 | 0.3245898 | 8.83254 | 71239.223 | 95.50 |
| ^1B1 | 3 | 0.3608149 | 9.81827 | 79189.717 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2682919 | 7.30060 | 58883.275 | 98.51 |
| ^3B1 | 2 | 0.3220746 | 8.76410 | 70687.203 | 98.46 |
| ^3B1 | 3 | 0.3567309 | 9.70714 | 78293.378 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2715441 | 7.38909 | 59597.031 | 95.29 |
| ^1B2 | 2 | 0.3245898 | 8.83254 | 71239.223 | 95.50 |
| ^1B2 | 3 | 0.3608149 | 9.81827 | 79189.717 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2682919 | 7.30060 | 58883.275 | 98.51 |
| ^3B2 | 2 | 0.3220746 | 8.76410 | 70687.203 | 98.46 |
| ^3B2 | 3 | 0.3567309 | 9.70714 | 78293.378 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3410891 | 9.28151 | 74860.403 | 95.30 |
| ^1A2 | 2 | 0.3425689 | 9.32177 | 75185.180 | 95.57 |
| ^1A2 | 3 | 0.4453757 | 12.11929 | 97748.673 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3369791 | 9.16967 | 73958.371 | 98.63 |
| ^3A2 | 2 | 0.3418801 | 9.30303 | 75034.018 | 98.54 |
| ^3A2 | 3 | 0.4415457 | 12.01507 | 96908.085 | 98.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8139937976
2 ^1A1 -106.7260970828
3 ^1A1 -106.7248728724
1 ^3A1 -106.8158424419
2 ^3A1 -106.7379804519
3 ^3A1 -106.7293369877
1 ^1B1 -106.7956419780
2 ^1B1 -106.7425962439
3 ^1B1 -106.7063711269
1 ^3B1 -106.7988940879
2 ^3B1 -106.7451114337
3 ^3B1 -106.7104551480
1 ^1B2 -106.7956419780
2 ^1B2 -106.7425962439
3 ^1B2 -106.7063711269
1 ^3B2 -106.7988940879
2 ^3B2 -106.7451114337
3 ^3B2 -106.7104551480
1 ^1A2 -106.7260969372
2 ^1A2 -106.7246171406
3 ^1A2 -106.6218103008
1 ^3A2 -106.7302068948
2 ^3A2 -106.7253058858
3 ^3A2 -106.6256403036
Total SCF energy: -106.8559768347
Total RSTAR energy: -107.0671860316
Total CC3 energy: -107.0705554025
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2507402 | 6.82299 | 55031.116 | 91.56 |
| ^1A1 | 2 | 0.3419108 | 9.30387 | 75040.747 | 92.08 |
| ^1A1 | 3 | 0.3425378 | 9.32093 | 75178.360 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2493682 | 6.78565 | 54729.994 | 96.59 |
| ^3A1 | 2 | 0.3323428 | 9.04351 | 72940.809 | 97.84 |
| ^3A1 | 3 | 0.3384466 | 9.20960 | 74280.438 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2718481 | 7.39736 | 59663.751 | 92.13 |
| ^1B1 | 2 | 0.3236577 | 8.80717 | 71034.657 | 91.90 |
| ^1B1 | 3 | 0.3630033 | 9.87782 | 79670.021 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2696647 | 7.33795 | 59184.564 | 97.32 |
| ^3B1 | 2 | 0.3217423 | 8.75505 | 70614.274 | 97.00 |
| ^3B1 | 3 | 0.3593355 | 9.77802 | 78865.033 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2718481 | 7.39736 | 59663.751 | 92.13 |
| ^1B2 | 2 | 0.3236577 | 8.80717 | 71034.657 | 91.90 |
| ^1B2 | 3 | 0.3630033 | 9.87782 | 79670.021 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2696647 | 7.33795 | 59184.564 | 97.32 |
| ^3B2 | 2 | 0.3217423 | 8.75505 | 70614.274 | 97.00 |
| ^3B2 | 3 | 0.3593355 | 9.77802 | 78865.033 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3425375 | 9.32092 | 75178.293 | 92.49 |
| ^1A2 | 2 | 0.3441572 | 9.36499 | 75533.776 | 92.73 |
| ^1A2 | 3 | 0.4465298 | 12.15069 | 98001.953 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3392538 | 9.23157 | 74457.604 | 97.67 |
| ^3A2 | 2 | 0.3436175 | 9.35031 | 75415.330 | 97.54 |
| ^3A2 | 3 | 0.4432833 | 12.06235 | 97289.446 | 97.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8198151864
2 ^1A1 -106.7286445994
3 ^1A1 -106.7280175859
1 ^3A1 -106.8211871987
2 ^3A1 -106.7382126194
3 ^3A1 -106.7321088202
1 ^1B1 -106.7987073489
2 ^1B1 -106.7468976877
3 ^1B1 -106.7075520752
1 ^3B1 -106.8008906824
2 ^3B1 -106.7488130914
3 ^3B1 -106.7112198674
1 ^1B2 -106.7987073489
2 ^1B2 -106.7468976877
3 ^1B2 -106.7075520752
1 ^3B2 -106.8008906824
2 ^3B2 -106.7488130914
3 ^3B2 -106.7112198674
1 ^1A2 -106.7280178944
2 ^1A2 -106.7263981926
3 ^1A2 -106.6240256453
1 ^3A2 -106.7313015938
2 ^3A2 -106.7269378728
3 ^3A2 -106.6272720655
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 997.714 134.939
Date and time (Linux) : Wed Oct 9 16:43:00 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 38 seconds
Total wall time used in DALTON: 2 minutes 15 seconds
Date and time (Linux) : Wed Oct 9 16:43:00 2019
Host name : nazare076.cluster
Reference in New Issue View Git Blame Copy Permalink