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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:45:00 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.59333316 Isotope 1
3 : 0.00000000 0.00000000 -1.60666684 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 -1.6066668363
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5933331637
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.944495 0.000000 1.000000 0.000000
IC 6.944495 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 72774.05 MHz ( 2.427481 cm-1)
@ Nuclear repulsion energy : 12.272727272727 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 0.51999796 1.32170291 4.40872634
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: 0.03 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
-26.383339 -2.600237 -1.544705 -0.675760 -0.180168
-0.104991
Huckel EWMO eigenvalues for symmetry : 2
-0.740306 -0.119694
Huckel EWMO eigenvalues for symmetry : 3
-0.740306 -0.119694
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:45:00 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -106.716247247 1.50D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.968725
@ MULPOP Li 0.64; F -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.794239300 6.40D-01 -7.80D-02 4 1 1 0
Virial theorem: -V/T = 1.999322
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.811482325 1.01D-01 -1.72D-02 4 1 1 0
Virial theorem: -V/T = 1.989080
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.813185102 2.85D-02 -1.70D-03 4 1 1 0
Virial theorem: -V/T = 1.989952
@ MULPOP Li 0.63; F -0.63;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.813374923 5.46D-03 -1.90D-04 4 1 1 0
Virial theorem: -V/T = 1.989885
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.813382398 1.02D-03 -7.47D-06 4 1 1 0
Virial theorem: -V/T = 1.989876
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.813382551 2.20D-04 -1.53D-07 4 1 1 0
Virial theorem: -V/T = 1.989890
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.813382556 2.69D-05 -5.01D-09 4 1 1 0
Virial theorem: -V/T = 1.989887
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.813382556 3.12D-06 -1.36D-10 4 1 1 0
Virial theorem: -V/T = 1.989888
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.813382556 7.48D-07 -1.59D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.813382556255 7.48D-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 -26.12515726 -2.43192019 -1.41508951 -0.52220626 0.00804166
0.08347810 0.15623626 0.32047555 0.37629721 0.51621411
0.78219535 1.84870200 2.43739726 4.08696193 4.10862219
8.36095615
2 B1 -0.52419740 0.05360730 0.22357258 0.45143950 1.84426618
4.07417822
3 B2 -0.52419740 0.05360730 0.22357258 0.45143950 1.84426618
4.07417822
4 A2 0.37629721 4.10862219
E(LUMO) : 0.00804166 au (symmetry 1)
- E(HOMO) : -0.52220626 au (symmetry 1)
------------------------------------------
gap : 0.53024792 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.813382556255
@ Nuclear repulsion: 12.272727272727
@ Electronic energy: -119.086109828982
@ Final gradient norm: 0.000000747834
Date and time (Linux) : Wed Oct 9 16:45:00 2019
Host name : nazare079.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 0.0007 0.9777 0.2597 -0.3279 0.1404 0.1905 0.2843
2 Li :s 0.0016 0.0089 0.0502 -0.2024 0.0608 0.2534 0.9765
3 Li :s -0.0002 -0.0028 0.0044 -0.0652 -0.9216 -0.5629 -1.5048
4 Li :pz 0.0008 -0.0030 -0.0450 0.0519 0.1156 0.4405 -0.7544
5 Li :pz -0.0002 0.0015 0.0098 -0.0539 0.4855 -1.0616 0.3530
6 Li :dxx -0.0003 -0.0023 -0.0162 0.0637 0.0168 -0.0833 0.1282
7 Li :dyy -0.0003 -0.0023 -0.0162 0.0637 0.0168 -0.0833 0.1282
8 Li :dzz -0.0000 -0.0019 -0.0250 0.0375 -0.0073 0.0363 0.2235
9 F :s 1.0007 -0.0027 0.0102 -0.0032 -0.0051 0.0123 -0.0148
10 F :s 0.0047 0.1066 -0.9397 -0.0557 0.0170 0.1125 -0.0214
11 F :s -0.0027 -0.0181 -0.0390 0.0365 0.0610 -0.1304 0.1588
12 F :pz -0.0005 -0.0651 0.0556 -0.9801 0.0166 0.0690 0.0524
13 F :pz 0.0005 0.0183 0.0201 -0.0636 -0.0217 0.0544 -0.1315
Orbital 8 9 10 11 12 13 14
1 Li :s 0.3618 0.0000 0.4802 -1.4812 0.7534 0.9990 0.1520
2 Li :s 0.8197 0.0000 1.1143 -5.1259 1.3155 2.0934 0.0918
3 Li :s -0.7324 -0.0000 -0.5447 -0.1281 -0.1623 -0.3532 0.0419
4 Li :pz 0.7846 -0.0000 1.3819 -0.4599 -0.1668 1.0834 0.0054
5 Li :pz -0.4580 0.0000 -0.4555 0.2056 -0.0504 -0.3284 -0.0137
6 Li :dxx 0.2563 -0.4997 -0.2824 1.3033 -0.1824 -0.3792 -0.0303
7 Li :dyy 0.2563 0.4997 -0.2824 1.3033 -0.1824 -0.3792 -0.0303
8 Li :dzz -0.3226 -0.0000 0.6749 1.2268 -0.5218 -0.0112 -0.0577
9 F :s -0.0036 -0.0000 0.0699 -0.0269 -0.0121 0.7572 0.0261
10 F :s -0.1675 -0.0000 -0.1099 0.0143 -0.0490 3.0681 0.1374
11 F :s -0.0985 0.0000 -1.3794 0.6567 0.1655 -4.9502 -0.1153
12 F :pz 0.1644 0.0000 -0.1128 -0.0712 -1.3828 -0.0348 -0.0961
13 F :pz 0.1207 0.0000 -0.0360 -0.4348 2.0596 0.2401 0.1598
14 F :dxx 0.0023 -0.0047 0.0251 -0.0088 -0.0162 0.1454 0.2826
15 F :dyy 0.0023 0.0047 0.0251 -0.0088 -0.0162 0.1454 0.2826
16 F :dzz -0.0040 0.0000 0.0223 0.0010 0.0163 0.1603 -0.5871
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1611 0.1125 -1.2246 0.6723 -0.5724 0.1160
2 Li :px 0.0320 -1.0601 0.7163 -0.2397 0.1709 -0.0579
3 Li :dxz -0.0467 0.0976 0.3292 1.1310 -0.4781 0.0429
4 F :px -0.8970 0.0962 0.2003 -0.2995 -1.4117 0.0654
5 F :px -0.0439 -0.0162 0.0569 -0.4339 2.0968 -0.1130
6 F :dxz 0.0151 -0.0008 0.0040 0.0027 0.0194 1.0018
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1611 0.1125 -1.2246 0.6723 -0.5724 0.1160
2 Li :py 0.0320 -1.0601 0.7163 -0.2397 0.1709 -0.0579
3 Li :dyz -0.0467 0.0976 0.3292 1.1310 -0.4781 0.0429
4 F :py -0.8970 0.0962 0.2003 -0.2995 -1.4117 0.0654
5 F :py -0.0439 -0.0162 0.0569 -0.4339 2.0968 -0.1130
6 F :dyz 0.0151 -0.0008 0.0040 0.0027 0.0194 1.0018
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9994 -0.0642
2 F :dxy -0.0095 1.0015
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:45:00 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1252
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4319
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -107.0173321523368486
Iter. 1: Coupled cluster CC2 energy : -107.0171211681712862
Iter. 2: Coupled cluster CC2 energy : -107.0197950621155201
Iter. 3: Coupled cluster CC2 energy : -107.0206902644594322
Iter. 4: Coupled cluster CC2 energy : -107.0207082404746046
Iter. 5: Coupled cluster CC2 energy : -107.0207009774426865
Iter. 6: Coupled cluster CC2 energy : -107.0207096657952093
Iter. 7: Coupled cluster CC2 energy : -107.0207116927920765
Iter. 8: Coupled cluster CC2 energy : -107.0207107390105676
Iter. 9: Coupled cluster CC2 energy : -107.0207106439182496
Iter. 10: Coupled cluster CC2 energy : -107.0207108263059013
Iter. 11: Coupled cluster CC2 energy : -107.0207108183292064
CC2 energy converged to within 0.10D-07 is -107.020710818329
Final 2-norm of the CC vector function: 6.06462060D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8133825563
Total MP2 energy: -107.0173321523
Total CC2 energy: -107.0207108183
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2115241996 5.7558662650
2 0.3017241375 8.2103314307
3 0.3261568922 8.8751805071
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.809186618729669
@@ 1 2 -106.718986680838412
@@ 1 3 -106.694553926103481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4869 %
Double Excitation Contribution : 7.5131 %
||T1||/||T2|| : 3.5086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.876991 |
| 1 1 | 2 2 | 14 | | 0.304781 |
| 1 1 | 3 2 | 15 | | -0.224206 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.055599 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.070031 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070274 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.087231 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.087089 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057508 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.087231 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.087089 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.192340
Printed all double excitations greater than 0.054820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8293 %
Double Excitation Contribution : 7.1707 %
||T1||/||T2|| : 3.5980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.261353 |
| 1 1 | 2 2 | 14 | | -0.885715 |
| 1 1 | 3 2 | 15 | | -0.217978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.056221 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.062795 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.070888 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.075498 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.087837 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | -0.058811 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.075498 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.087837 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | -0.058811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192696
Printed all double excitations greater than 0.053556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5389 %
Double Excitation Contribution : 6.4611 %
||T1||/||T2|| : 3.8049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.650590 |
| 2 2 | 2 1 | 26 | | -0.198876 |
| 3 3 | 1 1 | 30 | | 0.650590 |
| 3 3 | 2 1 | 31 | | 0.198876 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.077357 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.070647 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.060019 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.060019 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.077357 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.070647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.193431
Printed all double excitations greater than 0.050837
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2109023541 5.7389449890
2 0.2987419780 8.1291827424
3 0.3186963974 8.6721701162
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.809808464198241
@@ 1 2 -106.721968840350684
@@ 1 3 -106.702014420922040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0118 %
Double Excitation Contribution (+/-): 1.0913 % / 1.8969 %
||T1||/||T2|| : 5.6978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.893344 |
| 1 1 | 2 2 | 14 | | 0.323153 |
| 1 1 | 3 2 | 15 | | -0.226581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.035771 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.038518 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044522 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.040182 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.044308 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.038518 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044522 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.040182 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.044308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1668 %
Double Excitation Contribution (+/-): 1.0733 % / 1.7599 %
||T1||/||T2|| : 5.8562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.271599 |
| 1 1 | 2 2 | 14 | | -0.895763 |
| 1 1 | 3 2 | 15 | | -0.241928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.034340 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | -0.036561 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.035023 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.038081 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.038845 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.044227 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.035023 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.038081 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.038845 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.044227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197146
Printed all double excitations greater than 0.033664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8260 %
Double Excitation Contribution (+/-): 0.8826 % / 1.2915 %
||T1||/||T2|| : 6.7080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.642221 |
| 2 2 | 2 1 | 26 | | 0.245925 |
| 3 3 | 1 1 | 30 | | 0.642221 |
| 3 3 | 2 1 | 31 | | 0.245925 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033223 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.034318 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.030040 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.030040 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197814
Printed all double excitations greater than 0.029489
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2530430873 6.8856526698
2 0.2863268092 7.7913488150
3 0.3437147575 9.3529543245
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.767667731041939
@@ 2 2 -106.734384009119580
@@ 2 3 -106.676996060845198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9143 %
Double Excitation Contribution : 7.0857 %
||T1||/||T2|| : 3.6212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.878373 |
| 1 2 | 2 1 | 12 | | 0.311575 |
| 1 2 | 3 1 | 13 | | -0.216534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.063450 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.100500 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.092594 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057053 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.057102 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.083581 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.080449 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.056838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.192784
Printed all double excitations greater than 0.053238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5294 %
Double Excitation Contribution : 7.4706 %
||T1||/||T2|| : 3.5194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.917402 |
| 2 1 | 2 2 | 7 | | 0.273119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.062607 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.088264 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093951 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060093 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.056780 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.085750 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.092317 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.058459 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.070690 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.073254 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.192384
Printed all double excitations greater than 0.054665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3336 %
Double Excitation Contribution : 6.6664 %
||T1||/||T2|| : 3.7417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.268662 |
| 1 2 | 2 1 | 12 | | 0.886161 |
| 1 2 | 3 1 | 13 | | 0.225660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.053270 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.058143 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.060127 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.083418 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.096176 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058043 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.071481 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.081082 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.052784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.193219
Printed all double excitations greater than 0.051639
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2519966790 6.8571784533
2 0.2851014092 7.7580039857
3 0.3405643421 9.2672271622
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.768714139279226
@@ 2 2 -106.735609409087218
@@ 2 3 -106.680146476187858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5481 %
Double Excitation Contribution (+/-): 0.7581 % / 1.6938 %
||T1||/||T2|| : 6.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.890908 |
| 1 2 | 2 1 | 12 | | 0.337620 |
| 1 2 | 3 1 | 13 | | -0.215565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045438 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.046349 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.036640 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042265 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.037485 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.040735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1046 %
Double Excitation Contribution (+/-): 1.0178 % / 1.8776 %
||T1||/||T2|| : 5.7912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.932879 |
| 2 1 | 2 2 | 7 | | 0.295782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | -0.034594 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.043619 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043131 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047330 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.039849 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.043503 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042645 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046827 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.035982 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.037358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5964 %
Double Excitation Contribution (+/-): 0.7433 % / 1.6603 %
||T1||/||T2|| : 6.3722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.296812 |
| 1 2 | 2 1 | 12 | | 0.890634 |
| 1 2 | 3 1 | 13 | | 0.238073 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.041613 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.044851 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.032711 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035640 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035924 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.040544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.031007
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2530430873 6.8856526698
2 0.2863268092 7.7913488150
3 0.3437147575 9.3529543245
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.767667731041939
@@ 3 2 -106.734384009119580
@@ 3 3 -106.676996060845198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9143 %
Double Excitation Contribution : 7.0857 %
||T1||/||T2|| : 3.6212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.878373 |
| 1 3 | 2 1 | 14 | | 0.311575 |
| 1 3 | 3 1 | 15 | | -0.216534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.083581 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.080449 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.063450 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.100500 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.092594 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057053 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.057102 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.056838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.192784
Printed all double excitations greater than 0.053238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5294 %
Double Excitation Contribution : 7.4706 %
||T1||/||T2|| : 3.5194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.917402 |
| 3 1 | 2 2 | 7 | | 0.273119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.056780 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.085750 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.092317 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060060 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.062607 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.088264 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093951 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060093 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.058459 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.070690 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.073254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.192384
Printed all double excitations greater than 0.054665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3336 %
Double Excitation Contribution : 6.6664 %
||T1||/||T2|| : 3.7417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.268662 |
| 1 3 | 2 1 | 14 | | 0.886161 |
| 1 3 | 3 1 | 15 | | 0.225660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.053270 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.058143 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.071481 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.081082 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.052784 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.060127 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.083418 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.096176 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.193219
Printed all double excitations greater than 0.051639
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2519966790 6.8571784533
2 0.2851014092 7.7580039857
3 0.3405643421 9.2672271622
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.768714139279226
@@ 3 2 -106.735609409087218
@@ 3 3 -106.680146476187858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5481 %
Double Excitation Contribution (+/-): 0.7581 % / 1.6938 %
||T1||/||T2|| : 6.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.890908 |
| 1 3 | 2 1 | 14 | | 0.337620 |
| 1 3 | 3 1 | 15 | | -0.215565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042265 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.040735 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045438 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.046349 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.037485 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.036640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1046 %
Double Excitation Contribution (+/-): 1.0178 % / 1.8776 %
||T1||/||T2|| : 5.7912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.932879 |
| 3 1 | 2 2 | 7 | | 0.295782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.043503 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046827 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.034594 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.043619 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043131 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047330 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.035982 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.037358 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.039849 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5964 %
Double Excitation Contribution (+/-): 0.7433 % / 1.6603 %
||T1||/||T2|| : 6.3722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.296812 |
| 1 3 | 2 1 | 14 | | 0.890634 |
| 1 3 | 3 1 | 15 | | 0.238073 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035640 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.040544 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.041613 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.044851 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.032711 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.031007
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3261576279 8.8752005250
2 0.3276095805 8.9147101659
3 0.4339772901 11.8091227790
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.694553190459473
@@ 4 2 -106.693101237827619
@@ 4 3 -106.586733528239009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0606 %
Double Excitation Contribution : 6.9394 %
||T1||/||T2|| : 3.6620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.648919 |
| 2 3 | 2 1 | 11 | | 0.198357 |
| 3 2 | 1 1 | 5 | | 0.648934 |
| 3 2 | 2 1 | 6 | | 0.198362 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067060 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.069085 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059297 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.061251 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059296 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.061250 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.067059 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192936
Printed all double excitations greater than 0.052685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3227 %
Double Excitation Contribution : 6.6773 %
||T1||/||T2|| : 3.7385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.650292 |
| 2 3 | 2 1 | 11 | | 0.197066 |
| 3 2 | 1 1 | 5 | | -0.650230 |
| 3 2 | 2 1 | 6 | | -0.197046 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065860 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.068887 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.059040 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.061397 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059045 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.061403 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.065865 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.068894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193207
Printed all double excitations greater than 0.051681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4726 %
Double Excitation Contribution : 6.5274 %
||T1||/||T2|| : 3.7842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.195043 |
| 2 3 | 2 1 | 11 | | 0.651297 |
| 3 2 | 1 1 | 5 | | -0.195216 |
| 3 2 | 2 1 | 6 | | 0.651889 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.062941 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.064169 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.055535 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.069906 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.064115 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.055486 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.069852 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.062886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.193362
Printed all double excitations greater than 0.051098
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3238568912 8.8125942947
2 0.3270942688 8.9006878225
3 0.4302788822 11.7084839820
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.696853927158216
@@ 4 2 -106.693616549480495
@@ 4 3 -106.590431936090724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6699 %
Double Excitation Contribution (+/-): 0.6818 % / 1.6483 %
||T1||/||T2|| : 6.4743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.656885 |
| 2 3 | 2 1 | 11 | | 0.220960 |
| 3 2 | 1 1 | 5 | | 0.656897 |
| 3 2 | 2 1 | 6 | | 0.220963 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.032830 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034580 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.030625 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.030624 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.032829 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197656
Printed all double excitations greater than 0.030529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5326 %
Double Excitation Contribution (+/-): 0.7140 % / 1.7534 %
||T1||/||T2|| : 6.2872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.663711 |
| 2 3 | 2 1 | 11 | | -0.204367 |
| 3 2 | 1 1 | 5 | | 0.663729 |
| 3 2 | 2 1 | 6 | | 0.204372 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034095 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035329 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034094 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.035328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197517
Printed all double excitations greater than 0.031416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7769 %
Double Excitation Contribution (+/-): 0.6587 % / 1.5644 %
||T1||/||T2|| : 6.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.219184 |
| 2 3 | 2 1 | 11 | | 0.656836 |
| 3 2 | 1 1 | 5 | | -0.219240 |
| 3 2 | 2 1 | 6 | | 0.657000 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.031153 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.031143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029820
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.0207108183292064
Iter. 1: Coupled cluster CCSD energy : -107.0147793143187585
Iter. 2: Coupled cluster CCSD energy : -107.0167797467934747
Iter. 3: Coupled cluster CCSD energy : -107.0178725741499477
Iter. 4: Coupled cluster CCSD energy : -107.0178156588073932
Iter. 5: Coupled cluster CCSD energy : -107.0177975131640693
Iter. 6: Coupled cluster CCSD energy : -107.0177840372500242
Iter. 7: Coupled cluster CCSD energy : -107.0177770300391416
Iter. 8: Coupled cluster CCSD energy : -107.0177762015616452
Iter. 9: Coupled cluster CCSD energy : -107.0177775322267024
Iter. 10: Coupled cluster CCSD energy : -107.0177777732302928
Iter. 11: Coupled cluster CCSD energy : -107.0177780581382621
Iter. 12: Coupled cluster CCSD energy : -107.0177780971635002
Iter. 13: Coupled cluster CCSD energy : -107.0177780552196651
Iter. 14: Coupled cluster CCSD energy : -107.0177780367580880
Iter. 15: Coupled cluster CCSD energy : -107.0177780348425074
CCSD energy converged to within 0.10D-07 is -107.017778034843
Final 2-norm of the CC vector function: 1.34569130D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8133825563
Total RSTAR energy: -107.0207108183
Total CCSD energy: -107.0177780348
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2503074379 6.8112118629
2 0.3403918955 9.2625346508
3 0.3513272804 9.5601016094
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.767470596956059
@@ 1 2 -106.677386139327240
@@ 1 3 -106.666450754480479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4512 %
Double Excitation Contribution : 4.5488 %
||T1||/||T2|| : 4.5808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.867604 |
| 1 1 | 2 2 | 14 | | 0.353389 |
| 1 1 | 3 2 | 15 | | -0.235400 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.043031 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.063456 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.056337 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.064711 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050344 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.056337 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.064711 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195398
Printed all double excitations greater than 0.042656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6321 %
Double Excitation Contribution : 4.3679 %
||T1||/||T2|| : 4.6792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.301593 |
| 1 1 | 2 2 | 14 | | -0.858267 |
| 1 1 | 3 2 | 15 | | -0.277040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.063777 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.048281 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.062873 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | -0.050303 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.048281 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.062873 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | -0.050303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6188 %
Double Excitation Contribution : 4.3812 %
||T1||/||T2|| : 4.6717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.638179 |
| 2 2 | 2 1 | 26 | | -0.249011 |
| 3 3 | 1 1 | 30 | | 0.638179 |
| 3 3 | 2 1 | 31 | | 0.249011 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.060933 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.062726 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | -0.042208 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.043044 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.043044 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.060933 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.062726 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.042208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041863
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2480971323 6.7510663879
2 0.3343938233 9.0993188028
3 0.3402460235 9.2585652720
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.769680902559870
@@ 1 2 -106.683384211558248
@@ 1 3 -106.677532011318675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3607 %
Double Excitation Contribution (+/-): 0.4944 % / 1.1449 %
||T1||/||T2|| : 7.7460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.872103 |
| 1 1 | 2 2 | 14 | | 0.377998 |
| 1 1 | 3 2 | 15 | | -0.233778 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.031684 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.028778 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.026409 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.032704 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.028778 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.026409 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.032704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4911 %
Double Excitation Contribution (+/-): 0.5046 % / 1.0043 %
||T1||/||T2|| : 8.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.288779 |
| 1 1 | 2 2 | 14 | | -0.818052 |
| 1 1 | 3 2 | 15 | | -0.300037 |
| 2 2 | 1 1 | 25 | | -0.199229 |
| 3 3 | 1 1 | 30 | | -0.199229 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | -0.030113 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.030008 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.030008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7054 %
Double Excitation Contribution (+/-): 0.4539 % / 0.8407 %
||T1||/||T2|| : 8.7317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | -0.284728 |
| 2 2 | 1 1 | 25 | | 0.579911 |
| 2 2 | 2 1 | 26 | | 0.285552 |
| 3 3 | 1 1 | 30 | | 0.579911 |
| 3 3 | 2 1 | 31 | | 0.285552 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.024067 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.024067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022756
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2801499959 7.6232691740
2 0.3233235237 8.7980806264
3 0.3699540957 10.0669630378
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.737628038974023
@@ 2 2 -106.694454511182343
@@ 2 3 -106.647823939156240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3212 %
Double Excitation Contribution : 4.6788 %
||T1||/||T2|| : 4.5136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.871733 |
| 1 2 | 2 1 | 12 | | 0.351084 |
| 1 2 | 3 1 | 13 | | -0.225259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.072744 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.080814 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058688 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.056865 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.062663 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.045274 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.044961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.043261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5007 %
Double Excitation Contribution : 4.4993 %
||T1||/||T2|| : 4.6072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.896925 |
| 2 1 | 2 2 | 7 | | 0.362299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.058189 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.068777 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051855 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.055209 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066533 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.043116 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.064489 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195449
Printed all double excitations greater than 0.042423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5828 %
Double Excitation Contribution : 4.4172 %
||T1||/||T2|| : 4.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.298630 |
| 1 2 | 2 1 | 12 | | 0.870127 |
| 1 2 | 3 1 | 13 | | 0.280353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.046028 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.063376 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.081334 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058874 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.049298 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.061506 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.045633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042034
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2766577074 7.5282391719
2 0.3207960369 8.7293042143
3 0.3660085104 9.9595981996
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.741120327397596
@@ 2 2 -106.696981997898149
@@ 2 3 -106.651769524478240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5222 %
Double Excitation Contribution (+/-): 0.3547 % / 1.1231 %
||T1||/||T2|| : 8.1651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.871321 |
| 1 2 | 2 1 | 12 | | 0.382755 |
| 1 2 | 3 1 | 13 | | -0.221562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.033537 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.039261 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.029001 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.028839 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.025756 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.031607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4553 %
Double Excitation Contribution (+/-): 0.4472 % / 1.0974 %
||T1||/||T2|| : 7.9837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.898788 |
| 2 1 | 2 2 | 7 | | 0.388425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.027415 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026493 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033701 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025725 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.027814 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027660 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033464 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.032502 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5738 %
Double Excitation Contribution (+/-): 0.3424 % / 1.0838 %
||T1||/||T2|| : 8.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.336455 |
| 1 2 | 2 1 | 12 | | 0.860301 |
| 1 2 | 3 1 | 13 | | 0.293930 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.031101 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.037564 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.028871 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.024451 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.024064 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.030750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023885
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2801499959 7.6232691740
2 0.3233235237 8.7980806264
3 0.3699540957 10.0669630378
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.737628038974023
@@ 3 2 -106.694454511182343
@@ 3 3 -106.647823939156240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3212 %
Double Excitation Contribution : 4.6788 %
||T1||/||T2|| : 4.5136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.871733 |
| 1 3 | 2 1 | 14 | | 0.351084 |
| 1 3 | 3 1 | 15 | | -0.225259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.056865 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.062663 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.045274 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.072744 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.080814 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058688 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.044961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.043261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5007 %
Double Excitation Contribution : 4.4993 %
||T1||/||T2|| : 4.6072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.896925 |
| 3 1 | 2 2 | 7 | | 0.362299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.055209 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066533 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051186 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.058189 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.068777 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051855 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.043116 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.064489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195449
Printed all double excitations greater than 0.042423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5828 %
Double Excitation Contribution : 4.4172 %
||T1||/||T2|| : 4.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.298630 |
| 1 3 | 2 1 | 14 | | 0.870127 |
| 1 3 | 3 1 | 15 | | 0.280353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.046028 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.049298 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.061506 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.045633 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.063376 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.081334 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042034
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2766577074 7.5282391719
2 0.3207960369 8.7293042143
3 0.3660085104 9.9595981996
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.741120327397596
@@ 3 2 -106.696981997898149
@@ 3 3 -106.651769524478226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5222 %
Double Excitation Contribution (+/-): 0.3547 % / 1.1231 %
||T1||/||T2|| : 8.1651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.871321 |
| 1 3 | 2 1 | 14 | | 0.382755 |
| 1 3 | 3 1 | 15 | | -0.221562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.028839 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.031607 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.033537 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.039261 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.029001 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.025756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4553 %
Double Excitation Contribution (+/-): 0.4472 % / 1.0974 %
||T1||/||T2|| : 7.9837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.898788 |
| 3 1 | 2 2 | 7 | | 0.388425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.027814 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033464 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025672 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.027415 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026493 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033701 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025725 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.032502 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5738 %
Double Excitation Contribution (+/-): 0.3424 % / 1.0838 %
||T1||/||T2|| : 8.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.336455 |
| 1 3 | 2 1 | 14 | | 0.860301 |
| 1 3 | 3 1 | 15 | | 0.293930 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.024451 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.030750 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.031101 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.037564 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.028871 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.024064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023885
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3513274747 9.5601068972
2 0.3528289010 9.6009627859
3 0.4565085801 12.4222303684
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.666450560156832
@@ 4 2 -106.664949133829126
@@ 4 3 -106.561269454738593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3420 %
Double Excitation Contribution : 4.6580 %
||T1||/||T2|| : 4.5242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.637260 |
| 2 3 | 2 1 | 11 | | 0.248643 |
| 3 2 | 1 1 | 5 | | 0.637256 |
| 3 2 | 2 1 | 6 | | 0.248642 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.049948 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.058406 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.047213 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047213 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.049948 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.058406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6054 %
Double Excitation Contribution : 4.3946 %
||T1||/||T2|| : 4.6643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.638272 |
| 2 3 | 2 1 | 11 | | 0.248521 |
| 3 2 | 1 1 | 5 | | -0.638278 |
| 3 2 | 2 1 | 6 | | -0.248524 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.048291 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.057708 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.047036 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047036 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.048290 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.057708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195556
Printed all double excitations greater than 0.041926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3888 %
Double Excitation Contribution : 4.6112 %
||T1||/||T2|| : 4.5482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.258437 |
| 2 3 | 2 1 | 11 | | 0.634970 |
| 3 2 | 1 1 | 5 | | -0.258502 |
| 3 2 | 2 1 | 6 | | 0.635132 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.057564 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.048976 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.046642 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.055300 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.048964 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.046629 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.055287 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.057549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042947
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3471808591 9.4472717483
2 0.3521395421 9.5822043767
3 0.4522863299 12.3073370950
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.670597175705325
@@ 4 2 -106.665638492702229
@@ 4 3 -106.565491704974434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6395 %
Double Excitation Contribution (+/-): 0.2957 % / 1.0647 %
||T1||/||T2|| : 8.5150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.635338 |
| 2 3 | 2 1 | 11 | | 0.275371 |
| 3 2 | 1 1 | 5 | | 0.635339 |
| 3 2 | 2 1 | 6 | | 0.275371 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.023893 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.028660 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.023893 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.028660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5525 %
Double Excitation Contribution (+/-): 0.3112 % / 1.1364 %
||T1||/||T2|| : 8.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.646355 |
| 2 3 | 2 1 | 11 | | -0.255654 |
| 3 2 | 1 1 | 5 | | 0.646355 |
| 3 2 | 2 1 | 6 | | 0.255654 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.025190 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029547 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.025190 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.029547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5986 %
Double Excitation Contribution (+/-): 0.3159 % / 1.0855 %
||T1||/||T2|| : 8.3880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.289305 |
| 2 3 | 2 1 | 11 | | 0.630770 |
| 3 2 | 1 1 | 5 | | -0.289305 |
| 3 2 | 2 1 | 6 | | 0.630769 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.027827 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.027827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023676
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.0177780348425074
Iter. 1: Coupled cluster CC3 energy : -107.0213706298658281
Iter. 2: Coupled cluster CC3 energy : -107.0209301239271014
Iter. 3: Coupled cluster CC3 energy : -107.0210178244612820
Iter. 4: Coupled cluster CC3 energy : -107.0210459765739301
Iter. 5: Coupled cluster CC3 energy : -107.0210510598404454
Iter. 6: Coupled cluster CC3 energy : -107.0210504408581045
Iter. 7: Coupled cluster CC3 energy : -107.0210503076770010
Iter. 8: Coupled cluster CC3 energy : -107.0210502933268941
Iter. 9: Coupled cluster CC3 energy : -107.0210502719122019
Iter. 10: Coupled cluster CC3 energy : -107.0210503053848043
Iter. 11: Coupled cluster CC3 energy : -107.0210503020917798
CC3 energy converged to within 0.10D-07 is -107.021050302092
Final 2-norm of the CC vector function: 5.73970069D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8133825563
Total RSTAR energy: -107.0177780348
Total CC3 energy: -107.0210503021
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.351327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2476900325 6.7399886394
2 0.3397824344 9.2459503707
3 0.3526759565 9.5968009538
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.773360269587585
@@ 1 2 -106.681267867674947
@@ 1 3 -106.668374345595183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2819 %
Double Excitation Contribution : 8.7181 %
||T1||/||T2|| : 3.2358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.851589 |
| 1 1 | 2 2 | 14 | | 0.335829 |
| 1 1 | 3 2 | 15 | | -0.236597 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.066749 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.065026 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.060425 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096610 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.095926 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.060425 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096610 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.095926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.191083
Printed all double excitations greater than 0.059053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0592 %
Double Excitation Contribution : 7.9408 %
||T1||/||T2|| : 3.4049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.282507 |
| 1 1 | 2 2 | 14 | | -0.849814 |
| 1 1 | 3 2 | 15 | | -0.265920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.065519 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.081897 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.090899 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.081897 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.090899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1133 %
Double Excitation Contribution : 6.8867 %
||T1||/||T2|| : 3.6771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.628759 |
| 2 2 | 2 1 | 26 | | -0.247900 |
| 3 3 | 1 1 | 30 | | 0.628759 |
| 3 3 | 2 1 | 31 | | 0.247900 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.083993 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.078348 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.058952 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.058952 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.083993 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.078348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192990
Printed all double excitations greater than 0.052485
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= 0.352676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247686 6.739887
2 0.339785 9.246013
3 0.352678 9.596846
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.668372690973143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2769 %
Double Excitation Contribution : 8.7231 %
||T1||/||T2|| : 3.2348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.851568 |
| 1 1 | 2 2 | 14 | | 0.335804 |
| 1 1 | 3 2 | 15 | | -0.236606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.066781 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.065029 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.060456 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096648 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.095951 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.060456 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096648 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.095951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.191078
Printed all double excitations greater than 0.059070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0591 %
Double Excitation Contribution : 7.9409 %
||T1||/||T2|| : 3.4049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.282489 |
| 1 1 | 2 2 | 14 | | -0.849820 |
| 1 1 | 3 2 | 15 | | -0.265917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.065520 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.081895 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.090898 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.081895 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.090898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1133 %
Double Excitation Contribution : 6.8867 %
||T1||/||T2|| : 3.6771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.628759 |
| 2 2 | 2 1 | 26 | | -0.247900 |
| 3 3 | 1 1 | 30 | | 0.628759 |
| 3 3 | 2 1 | 31 | | 0.247900 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.083993 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.078348 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.058952 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.058952 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.083993 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.078348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192990
Printed all double excitations greater than 0.052485
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= 0.339785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247727 6.740984
2 0.339801 9.246446
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.681249657571399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3240 %
Double Excitation Contribution : 8.6760 %
||T1||/||T2|| : 3.2444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.851753 |
| 1 1 | 2 2 | 14 | | 0.336018 |
| 1 1 | 3 2 | 15 | | -0.236600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.066555 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.065036 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.060130 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096256 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.095694 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.060130 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096256 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.095694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.191127
Printed all double excitations greater than 0.058910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0929 %
Double Excitation Contribution : 7.9071 %
||T1||/||T2|| : 3.4128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.282693 |
| 1 1 | 2 2 | 14 | | -0.849921 |
| 1 1 | 3 2 | 15 | | -0.266023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.065531 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.081615 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.090704 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.081615 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.090704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.191930
Printed all double excitations greater than 0.056239
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248020 6.748962
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248020 6.748969
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 -106.773030239970652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6307 %
Double Excitation Contribution : 8.3693 %
||T1||/||T2|| : 3.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.852989 |
| 1 1 | 2 2 | 14 | | 0.337050 |
| 1 1 | 3 2 | 15 | | -0.236718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.065147 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.065143 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.057935 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.093630 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.093978 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.057935 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.093630 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.093978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191448
Printed all double excitations greater than 0.057859
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.340246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2461889272 6.6991414852
2 0.3352635434 9.1229850904
3 0.3429616274 9.3324606134
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.774861374930410
@@ 1 2 -106.685786758716716
@@ 1 3 -106.678088674656351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5166 %
Double Excitation Contribution (+/-): 1.2261 % / 2.2573 %
||T1||/||T2|| : 5.2638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.868928 |
| 1 1 | 2 2 | 14 | | 0.360279 |
| 1 1 | 3 2 | 15 | | -0.239194 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043515 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049633 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.042026 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.048913 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043515 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049633 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.042026 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.048913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.037328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9776 %
Double Excitation Contribution (+/-): 1.1385 % / 1.8839 %
||T1||/||T2|| : 5.6644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.282842 |
| 1 1 | 2 2 | 14 | | -0.846621 |
| 1 1 | 3 2 | 15 | | -0.294706 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037645 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.040020 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.037962 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.045140 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037645 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.040020 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.037962 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.045140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8311 %
Double Excitation Contribution (+/-): 0.9042 % / 1.2648 %
||T1||/||T2|| : 6.7161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.601275 |
| 2 2 | 2 1 | 26 | | 0.292368 |
| 3 3 | 1 1 | 30 | | 0.601275 |
| 3 3 | 2 1 | 31 | | 0.292368 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032155 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.034031 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.032784 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.032784 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029455
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= 0.342962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246172 6.698685
2 0.335256 9.122791
3 0.342979 9.332936
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.678071196292237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5120 %
Double Excitation Contribution (+/-): 1.2277 % / 2.2603 %
||T1||/||T2|| : 5.2602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.868924 |
| 1 1 | 2 2 | 14 | | 0.360217 |
| 1 1 | 3 2 | 15 | | -0.239217 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043554 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049679 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.042047 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.048945 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043554 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049679 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.042047 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.048945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196481
Printed all double excitations greater than 0.037353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9741 %
Double Excitation Contribution (+/-): 1.1400 % / 1.8859 %
||T1||/||T2|| : 5.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.282813 |
| 1 1 | 2 2 | 14 | | -0.846646 |
| 1 1 | 3 2 | 15 | | -0.294699 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037676 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.040053 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.037985 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.045161 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037676 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.040053 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.037985 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.045161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8312 %
Double Excitation Contribution (+/-): 0.9042 % / 1.2646 %
||T1||/||T2|| : 6.7163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.601331 |
| 2 2 | 2 1 | 26 | | 0.292393 |
| 3 3 | 1 1 | 30 | | 0.601331 |
| 3 3 | 2 1 | 31 | | 0.292393 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032157 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.034033 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.032787 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.032787 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029454
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= 0.335256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246200 6.699430
2 0.335278 9.123377
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.685772369933446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5250 %
Double Excitation Contribution (+/-): 1.2223 % / 2.2527 %
||T1||/||T2|| : 5.2704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.868953 |
| 1 1 | 2 2 | 14 | | 0.360339 |
| 1 1 | 3 2 | 15 | | -0.239189 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043430 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049556 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.041966 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.048865 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043430 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049556 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.041966 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.048865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196494
Printed all double excitations greater than 0.037283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9834 %
Double Excitation Contribution (+/-): 1.1362 % / 1.8804 %
||T1||/||T2|| : 5.6701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.282970 |
| 1 1 | 2 2 | 14 | | -0.846649 |
| 1 1 | 3 2 | 15 | | -0.294735 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037598 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.039973 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.037928 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.045096 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037598 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.039973 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.037928 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.045096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.196960
Printed all double excitations greater than 0.034737
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246438 6.705922
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246441 6.705988
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 -106.774609769968620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6652 %
Double Excitation Contribution (+/-): 1.1623 % / 2.1724 %
||T1||/||T2|| : 5.3840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.869274 |
| 1 1 | 2 2 | 14 | | 0.361390 |
| 1 1 | 3 2 | 15 | | -0.238978 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042038 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.048236 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.041064 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.047986 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042038 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.048236 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.041064 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.047986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036523
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.369954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2804007255 7.6300918749
2 0.3223286407 8.7710084839
3 0.3720220232 10.1232342071
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.740649576571911
@@ 2 2 -106.698721661394302
@@ 2 3 -106.649028278919701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0436 %
Double Excitation Contribution : 7.9564 %
||T1||/||T2|| : 3.4012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.857325 |
| 1 2 | 2 1 | 12 | | 0.340843 |
| 1 2 | 3 1 | 13 | | -0.225366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.062980 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.103156 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.104252 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057675 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.089488 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.087413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191879
Printed all double excitations greater than 0.056414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7975 %
Double Excitation Contribution : 8.2025 %
||T1||/||T2|| : 3.3454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.880451 |
| 2 1 | 2 2 | 7 | | 0.353531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.064450 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.095440 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098455 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.060238 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.092945 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.096409 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.065878 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.066083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191622
Printed all double excitations greater than 0.057280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7512 %
Double Excitation Contribution : 7.2488 %
||T1||/||T2|| : 3.5771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.288894 |
| 1 2 | 2 1 | 12 | | 0.859527 |
| 1 2 | 3 1 | 13 | | 0.272074 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.059677 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.089226 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.102706 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058490 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076349 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192615
Printed all double excitations greater than 0.053847
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= 0.372022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280398 7.630027
2 0.322321 8.770794
3 0.372017 10.123106
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.649033008358359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0378 %
Double Excitation Contribution : 7.9622 %
||T1||/||T2|| : 3.3999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.857304 |
| 1 2 | 2 1 | 12 | | 0.340826 |
| 1 2 | 3 1 | 13 | | -0.225360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.063020 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.103199 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.104278 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057686 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.089531 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.087439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191873
Printed all double excitations greater than 0.056435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7914 %
Double Excitation Contribution : 8.2086 %
||T1||/||T2|| : 3.3440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.880416 |
| 2 1 | 2 2 | 7 | | 0.353524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.064493 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.095489 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098486 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.060283 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.092997 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.096444 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.065910 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.066094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191616
Printed all double excitations greater than 0.057301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7465 %
Double Excitation Contribution : 7.2535 %
||T1||/||T2|| : 3.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.288886 |
| 1 2 | 2 1 | 12 | | 0.859517 |
| 1 2 | 3 1 | 13 | | 0.272048 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.059715 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.089264 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.102728 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058491 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076391 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192610
Printed all double excitations greater than 0.053865
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= 0.322321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280454 7.631539
2 0.322425 8.773623
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= 0.322425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280454 7.631540
2 0.322425 8.773625
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.698625520593581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1625 %
Double Excitation Contribution : 7.8375 %
||T1||/||T2|| : 3.4292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.857900 |
| 1 2 | 2 1 | 12 | | 0.341057 |
| 1 2 | 3 1 | 13 | | -0.225465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.062198 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.102220 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.103624 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057767 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.088400 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.086704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192003
Printed all double excitations greater than 0.055991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9369 %
Double Excitation Contribution : 8.0631 %
||T1||/||T2|| : 3.3767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.881174 |
| 2 1 | 2 2 | 7 | | 0.353650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.063462 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094181 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097626 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.059156 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.091647 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.095568 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.065171 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.066145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191767
Printed all double excitations greater than 0.056791
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280497 7.632723
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.740552873699158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2603 %
Double Excitation Contribution : 7.7397 %
||T1||/||T2|| : 3.4526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.858332 |
| 1 2 | 2 1 | 12 | | 0.341327 |
| 1 2 | 3 1 | 13 | | -0.225519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.061554 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.101445 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.103100 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057829 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087497 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.086111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192104
Printed all double excitations greater than 0.055641
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.366009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2780686228 7.5666321318
2 0.3204061978 8.7186961528
3 0.3684674265 10.0265087120
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.742981679287993
@@ 2 2 -106.700644104248227
@@ 2 3 -106.652582875567205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2984 %
Double Excitation Contribution (+/-): 0.7435 % / 1.9581 %
||T1||/||T2|| : 6.0013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.869216 |
| 1 2 | 2 1 | 12 | | 0.371736 |
| 1 2 | 3 1 | 13 | | -0.224763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.049041 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.051483 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039780 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045597 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.038345 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.044371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9652 %
Double Excitation Contribution (+/-): 0.9798 % / 2.0550 %
||T1||/||T2|| : 5.6525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.894226 |
| 2 1 | 2 2 | 7 | | 0.381438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046430 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041088 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049008 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.042989 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047099 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042645 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196942
Printed all double excitations greater than 0.034842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5075 %
Double Excitation Contribution (+/-): 0.6728 % / 1.8198 %
||T1||/||T2|| : 6.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.322752 |
| 1 2 | 2 1 | 12 | | 0.861414 |
| 1 2 | 3 1 | 13 | | 0.286568 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.044258 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.048270 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033816 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.038078 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.034656 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.042057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031575
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= 0.368467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278089 7.567177
2 0.320397 8.718447
3 0.368486 10.027011
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.652564416957659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2984 %
Double Excitation Contribution (+/-): 0.7435 % / 1.9581 %
||T1||/||T2|| : 6.0013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.869211 |
| 1 2 | 2 1 | 12 | | 0.371747 |
| 1 2 | 3 1 | 13 | | -0.224759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.049040 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.051483 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039780 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045597 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.038345 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.044371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9621 %
Double Excitation Contribution (+/-): 0.9809 % / 2.0570 %
||T1||/||T2|| : 5.6496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.894204 |
| 2 1 | 2 2 | 7 | | 0.381444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046465 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041110 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049031 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.043019 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047131 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042666 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5075 %
Double Excitation Contribution (+/-): 0.6728 % / 1.8198 %
||T1||/||T2|| : 6.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.322767 |
| 1 2 | 2 1 | 12 | | 0.861408 |
| 1 2 | 3 1 | 13 | | 0.286572 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.044257 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.048270 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033816 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.038078 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.034656 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.042057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031576
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= 0.320397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278083 7.567024
2 0.320473 8.720517
Converged root to diff. -0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.700577182384762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3439 %
Double Excitation Contribution (+/-): 0.7275 % / 1.9286 %
||T1||/||T2|| : 6.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.869398 |
| 1 2 | 2 1 | 12 | | 0.371882 |
| 1 2 | 3 1 | 13 | | -0.224770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048567 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.051165 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039207 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045073 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.037972 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.044023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.032595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0216 %
Double Excitation Contribution (+/-): 0.9587 % / 2.0197 %
||T1||/||T2|| : 5.7074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.894511 |
| 2 1 | 2 2 | 7 | | 0.381477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.045807 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.040675 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048596 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.042308 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046458 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042212 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034516
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278100 7.567477
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.742950646479869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3834 %
Double Excitation Contribution (+/-): 0.7138 % / 1.9028 %
||T1||/||T2|| : 6.1006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.869492 |
| 1 2 | 2 1 | 12 | | 0.372145 |
| 1 2 | 3 1 | 13 | | -0.224732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048147 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.050879 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038706 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044609 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.037645 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.043712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.032352
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.369954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2804007255 7.6300918749
2 0.3223286407 8.7710084839
3 0.3720220232 10.1232342071
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.740649576571911
@@ 3 2 -106.698721661394302
@@ 3 3 -106.649028278919701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0436 %
Double Excitation Contribution : 7.9564 %
||T1||/||T2|| : 3.4012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.857325 |
| 1 3 | 2 1 | 14 | | 0.340843 |
| 1 3 | 3 1 | 15 | | -0.225366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.089488 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.087413 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.062980 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.103156 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.104252 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191879
Printed all double excitations greater than 0.056414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7975 %
Double Excitation Contribution : 8.2025 %
||T1||/||T2|| : 3.3454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.880451 |
| 3 1 | 2 2 | 7 | | 0.353531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.060238 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.092945 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.096409 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.064450 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.095440 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098455 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.065878 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.066083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191622
Printed all double excitations greater than 0.057280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7512 %
Double Excitation Contribution : 7.2488 %
||T1||/||T2|| : 3.5771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.288894 |
| 1 3 | 2 1 | 14 | | 0.859527 |
| 1 3 | 3 1 | 15 | | 0.272074 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076349 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083287 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.059677 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.089226 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.102706 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192615
Printed all double excitations greater than 0.053847
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= 0.372022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280398 7.630027
2 0.322321 8.770794
3 0.372017 10.123106
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.649033008358359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0378 %
Double Excitation Contribution : 7.9622 %
||T1||/||T2|| : 3.3999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.857304 |
| 1 3 | 2 1 | 14 | | 0.340826 |
| 1 3 | 3 1 | 15 | | -0.225360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.089531 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.087439 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.063020 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.103199 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.104278 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191873
Printed all double excitations greater than 0.056435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7914 %
Double Excitation Contribution : 8.2086 %
||T1||/||T2|| : 3.3440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.880416 |
| 3 1 | 2 2 | 7 | | 0.353524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.060283 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.092997 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.096444 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.064493 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.095489 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098486 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.065910 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.066094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191616
Printed all double excitations greater than 0.057301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7465 %
Double Excitation Contribution : 7.2535 %
||T1||/||T2|| : 3.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.288886 |
| 1 3 | 2 1 | 14 | | 0.859517 |
| 1 3 | 3 1 | 15 | | 0.272048 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076391 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083317 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.059715 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.089264 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.102728 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192610
Printed all double excitations greater than 0.053865
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= 0.322321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280454 7.631539
2 0.322425 8.773623
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= 0.322425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280454 7.631540
2 0.322425 8.773625
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.698625520593581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1625 %
Double Excitation Contribution : 7.8375 %
||T1||/||T2|| : 3.4292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.857900 |
| 1 3 | 2 1 | 14 | | 0.341057 |
| 1 3 | 3 1 | 15 | | -0.225465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.088400 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.086704 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.062198 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.102220 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.103624 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192003
Printed all double excitations greater than 0.055991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9369 %
Double Excitation Contribution : 8.0631 %
||T1||/||T2|| : 3.3767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.881174 |
| 3 1 | 2 2 | 7 | | 0.353650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.059156 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.091647 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.095568 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.063462 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094181 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097626 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.065171 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.066145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191767
Printed all double excitations greater than 0.056791
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280497 7.632723
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.740552873699158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2603 %
Double Excitation Contribution : 7.7397 %
||T1||/||T2|| : 3.4526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.858332 |
| 1 3 | 2 1 | 14 | | 0.341327 |
| 1 3 | 3 1 | 15 | | -0.225519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087497 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.086111 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.061554 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.101445 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.103100 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192104
Printed all double excitations greater than 0.055641
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.366009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2780686228 7.5666321318
2 0.3204061978 8.7186961528
3 0.3684674265 10.0265087120
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.742981679287993
@@ 3 2 -106.700644104248227
@@ 3 3 -106.652582875567205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2984 %
Double Excitation Contribution (+/-): 0.7435 % / 1.9581 %
||T1||/||T2|| : 6.0013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.869216 |
| 1 3 | 2 1 | 14 | | 0.371736 |
| 1 3 | 3 1 | 15 | | -0.224763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045597 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.044371 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.049041 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.051483 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.038345 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9652 %
Double Excitation Contribution (+/-): 0.9798 % / 2.0550 %
||T1||/||T2|| : 5.6525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.894226 |
| 3 1 | 2 2 | 7 | | 0.381438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047099 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048901 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046430 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041088 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049008 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.042989 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196942
Printed all double excitations greater than 0.034842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5075 %
Double Excitation Contribution (+/-): 0.6728 % / 1.8198 %
||T1||/||T2|| : 6.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.322752 |
| 1 3 | 2 1 | 14 | | 0.861414 |
| 1 3 | 3 1 | 15 | | 0.286568 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.038078 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.042057 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.044258 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.048270 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033816 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.034656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031575
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= 0.368467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278089 7.567177
2 0.320397 8.718447
3 0.368486 10.027011
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.652564416957659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2984 %
Double Excitation Contribution (+/-): 0.7435 % / 1.9581 %
||T1||/||T2|| : 6.0013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.869211 |
| 1 3 | 2 1 | 14 | | 0.371747 |
| 1 3 | 3 1 | 15 | | -0.224759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045597 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.044371 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.049040 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.051483 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.038345 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9621 %
Double Excitation Contribution (+/-): 0.9809 % / 2.0570 %
||T1||/||T2|| : 5.6496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.894204 |
| 3 1 | 2 2 | 7 | | 0.381444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047131 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048921 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046465 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041110 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049031 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.043019 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5075 %
Double Excitation Contribution (+/-): 0.6728 % / 1.8198 %
||T1||/||T2|| : 6.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.322767 |
| 1 3 | 2 1 | 14 | | 0.861408 |
| 1 3 | 3 1 | 15 | | 0.286572 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.038078 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.042057 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.044257 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.048270 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033816 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.034656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031576
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= 0.320397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278083 7.567024
2 0.320473 8.720517
Converged root to diff. -0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.700577182384762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3439 %
Double Excitation Contribution (+/-): 0.7275 % / 1.9286 %
||T1||/||T2|| : 6.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.869398 |
| 1 3 | 2 1 | 14 | | 0.371882 |
| 1 3 | 3 1 | 15 | | -0.224770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045073 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.044023 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048567 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.051165 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.037972 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.032595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0216 %
Double Excitation Contribution (+/-): 0.9587 % / 2.0197 %
||T1||/||T2|| : 5.7074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.894511 |
| 3 1 | 2 2 | 7 | | 0.381477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046458 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048476 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.045807 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040675 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048596 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.042308 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034516
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278100 7.567477
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.742950646479869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3834 %
Double Excitation Contribution (+/-): 0.7138 % / 1.9028 %
||T1||/||T2|| : 6.1006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.869492 |
| 1 3 | 2 1 | 14 | | 0.372145 |
| 1 3 | 3 1 | 15 | | -0.224732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044609 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.043712 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048147 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.050879 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.037645 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.032352
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.456509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3526179187 9.5952216638
2 0.3542693734 9.6401600327
3 0.4576174517 12.4524042982
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.668432383438955
@@ 4 2 -106.666780928718794
@@ 4 3 -106.563432850436939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3854 %
Double Excitation Contribution : 7.6146 %
||T1||/||T2|| : 3.4832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.626280 |
| 2 3 | 2 1 | 11 | | 0.246952 |
| 3 2 | 1 1 | 5 | | 0.626280 |
| 3 2 | 2 1 | 6 | | 0.246952 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070372 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.074575 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.063355 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064319 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063355 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064319 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.070372 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.192235
Printed all double excitations greater than 0.055189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6162 %
Double Excitation Contribution : 7.3838 %
||T1||/||T2|| : 3.5416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.627694 |
| 2 3 | 2 1 | 11 | | 0.245720 |
| 3 2 | 1 1 | 5 | | -0.627693 |
| 3 2 | 2 1 | 6 | | -0.245719 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.069369 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.074109 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.063444 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.064414 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063444 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064414 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069369 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192475
Printed all double excitations greater than 0.054346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6386 %
Double Excitation Contribution : 7.3614 %
||T1||/||T2|| : 3.5475
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 | 10 | | -0.253143 |
| 2 3 | 2 1 | 11 | | 0.626191 |
| 3 2 | 1 1 | 5 | | -0.253166 |
| 3 2 | 2 1 | 6 | | 0.626251 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.071224 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.067322 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.060965 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.071908 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.067316 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.060960 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.071901 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.071218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192498
Printed all double excitations greater than 0.054264
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= 0.457617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352618 9.595224
2 0.354270 9.640167
3 0.457618 12.452421
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 -106.563432243265353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3854 %
Double Excitation Contribution : 7.6146 %
||T1||/||T2|| : 3.4832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.626279 |
| 2 3 | 2 1 | 11 | | 0.246954 |
| 3 2 | 1 1 | 5 | | 0.626279 |
| 3 2 | 2 1 | 6 | | 0.246954 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070372 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.074574 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.063355 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064319 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063355 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064319 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.070372 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.192235
Printed all double excitations greater than 0.055189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6162 %
Double Excitation Contribution : 7.3838 %
||T1||/||T2|| : 3.5416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.627694 |
| 2 3 | 2 1 | 11 | | 0.245720 |
| 3 2 | 1 1 | 5 | | -0.627693 |
| 3 2 | 2 1 | 6 | | -0.245719 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.069369 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.074109 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.063444 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.064414 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063444 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064414 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069369 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192475
Printed all double excitations greater than 0.054346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6386 %
Double Excitation Contribution : 7.3614 %
||T1||/||T2|| : 3.5475
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 | 10 | | -0.253147 |
| 2 3 | 2 1 | 11 | | 0.626190 |
| 3 2 | 1 1 | 5 | | -0.253170 |
| 3 2 | 2 1 | 6 | | 0.626250 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.071224 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.067322 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.060965 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.071908 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.067316 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.060959 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.071901 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.071218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192498
Printed all double excitations greater than 0.054264
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= 0.354270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352673 9.596709
2 0.354313 9.641334
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.666737787931041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6027 %
Double Excitation Contribution : 7.3973 %
||T1||/||T2|| : 3.5381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.627131 |
| 2 3 | 2 1 | 11 | | 0.246997 |
| 3 2 | 1 1 | 5 | | 0.627131 |
| 3 2 | 2 1 | 6 | | 0.246997 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069028 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.073673 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.061850 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063329 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061850 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063329 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069028 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.073673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192461
Printed all double excitations greater than 0.054396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8388 %
Double Excitation Contribution : 7.1612 %
||T1||/||T2|| : 3.6006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.628541 |
| 2 3 | 2 1 | 11 | | 0.245804 |
| 3 2 | 1 1 | 5 | | -0.628541 |
| 3 2 | 2 1 | 6 | | -0.245804 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067983 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.073197 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061902 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063401 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061902 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063401 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.067983 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.073197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192706
Printed all double excitations greater than 0.053521
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352676 9.596802
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.668374314286481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6067 %
Double Excitation Contribution : 7.3933 %
||T1||/||T2|| : 3.5392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.627127 |
| 2 3 | 2 1 | 11 | | 0.247037 |
| 3 2 | 1 1 | 5 | | 0.627127 |
| 3 2 | 2 1 | 6 | | 0.247037 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069007 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.073652 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.061831 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063312 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061831 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063312 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069007 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.073652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192465
Printed all double excitations greater than 0.054381
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.452286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3493192580 9.5054605401
2 0.3537228270 9.6252877496
3 0.4539813355 12.3534605437
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.671731044138980
@@ 4 2 -106.667327475081706
@@ 4 3 -106.567068966620596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6084 %
Double Excitation Contribution (+/-): 0.5637 % / 1.8279 %
||T1||/||T2|| : 6.3885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.632461 |
| 2 3 | 2 1 | 11 | | 0.272992 |
| 3 2 | 1 1 | 5 | | 0.632461 |
| 3 2 | 2 1 | 6 | | 0.272992 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034768 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037223 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031730 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031730 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034768 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.030930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4761 %
Double Excitation Contribution (+/-): 0.6006 % / 1.9234 %
||T1||/||T2|| : 6.2146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.642454 |
| 2 3 | 2 1 | 11 | | -0.255004 |
| 3 2 | 1 1 | 5 | | 0.642453 |
| 3 2 | 2 1 | 6 | | 0.255004 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.036059 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038259 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032380 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032380 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.036059 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.038259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5551 %
Double Excitation Contribution (+/-): 0.6332 % / 1.8117 %
||T1||/||T2|| : 6.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.281728 |
| 2 3 | 2 1 | 11 | | 0.629887 |
| 3 2 | 1 1 | 5 | | -0.281728 |
| 3 2 | 2 1 | 6 | | 0.629887 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.035049 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032552 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032552 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.035049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031272
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= 0.453981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349332 9.505797
2 0.353735 9.625626
3 0.453993 12.353780
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 -106.567057216308569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6084 %
Double Excitation Contribution (+/-): 0.5637 % / 1.8279 %
||T1||/||T2|| : 6.3885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.632454 |
| 2 3 | 2 1 | 11 | | 0.273008 |
| 3 2 | 1 1 | 5 | | 0.632454 |
| 3 2 | 2 1 | 6 | | 0.273008 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034768 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037223 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031730 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031730 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034768 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.030929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4761 %
Double Excitation Contribution (+/-): 0.6006 % / 1.9234 %
||T1||/||T2|| : 6.2146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.642454 |
| 2 3 | 2 1 | 11 | | -0.255004 |
| 3 2 | 1 1 | 5 | | 0.642453 |
| 3 2 | 2 1 | 6 | | 0.255004 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.036059 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038259 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032380 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032380 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.036059 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.038259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5551 %
Double Excitation Contribution (+/-): 0.6332 % / 1.8117 %
||T1||/||T2|| : 6.3167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.281748 |
| 2 3 | 2 1 | 11 | | 0.629879 |
| 3 2 | 1 1 | 5 | | -0.281748 |
| 3 2 | 2 1 | 6 | | 0.629878 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.035048 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032552 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032552 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.035048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031272
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= 0.353735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349313 9.505286
2 0.353755 9.626168
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.667295143194394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6864 %
Double Excitation Contribution (+/-): 0.5423 % / 1.7713 %
||T1||/||T2|| : 6.4979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.632762 |
| 2 3 | 2 1 | 11 | | 0.273001 |
| 3 2 | 1 1 | 5 | | 0.632762 |
| 3 2 | 2 1 | 6 | | 0.273001 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034069 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036756 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031224 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031224 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034069 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5572 %
Double Excitation Contribution (+/-): 0.5774 % / 1.8655 %
||T1||/||T2|| : 6.3195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.642800 |
| 2 3 | 2 1 | 11 | | -0.254931 |
| 3 2 | 1 1 | 5 | | 0.642800 |
| 3 2 | 2 1 | 6 | | 0.254931 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035359 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037782 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031868 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.031868 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035359 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.037782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031259
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349329 9.505716
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.671721669871076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6900 %
Double Excitation Contribution (+/-): 0.5413 % / 1.7687 %
||T1||/||T2|| : 6.5031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.632756 |
| 2 3 | 2 1 | 11 | | 0.273042 |
| 3 2 | 1 1 | 5 | | 0.632756 |
| 3 2 | 2 1 | 6 | | 0.273042 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034041 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036733 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031199 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031199 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034041 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030397
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8133825563
Total MP2 energy: -107.0173321523
Total CC2 energy: -107.0207108183
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2115242 | 5.75587 | 46424.195 | 92.49 |
| ^1A1 | 2 | 0.3017241 | 8.21033 | 66220.793 | 92.83 |
| ^1A1 | 3 | 0.3261569 | 8.87518 | 71583.163 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2109024 | 5.73894 | 46287.716 | 97.01 |
| ^3A1 | 2 | 0.2987420 | 8.12918 | 65566.285 | 97.17 |
| ^3A1 | 3 | 0.3186964 | 8.67217 | 69945.774 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2530431 | 6.88565 | 55536.538 | 92.91 |
| ^1B1 | 2 | 0.2863268 | 7.79135 | 62841.470 | 92.53 |
| ^1B1 | 3 | 0.3437148 | 9.35295 | 75436.669 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2519967 | 6.85718 | 55306.878 | 97.55 |
| ^3B1 | 2 | 0.2851014 | 7.75800 | 62572.526 | 97.10 |
| ^3B1 | 3 | 0.3405643 | 9.26723 | 74745.233 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2530431 | 6.88565 | 55536.538 | 92.91 |
| ^1B2 | 2 | 0.2863268 | 7.79135 | 62841.470 | 92.53 |
| ^1B2 | 3 | 0.3437148 | 9.35295 | 75436.669 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2519967 | 6.85718 | 55306.878 | 97.55 |
| ^3B2 | 2 | 0.2851014 | 7.75800 | 62572.526 | 97.10 |
| ^3B2 | 3 | 0.3405643 | 9.26723 | 74745.233 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3261576 | 8.87520 | 71583.324 | 93.06 |
| ^1A2 | 2 | 0.3276096 | 8.91471 | 71901.991 | 93.32 |
| ^1A2 | 3 | 0.4339773 | 11.80912 | 95247.005 | 93.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3238569 | 8.81259 | 71078.371 | 97.67 |
| ^3A2 | 2 | 0.3270943 | 8.90069 | 71788.893 | 97.53 |
| ^3A2 | 3 | 0.4302789 | 11.70848 | 94435.298 | 97.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8091866187
2 ^1A1 -106.7189866808
3 ^1A1 -106.6945539261
1 ^3A1 -106.8098084642
2 ^3A1 -106.7219688404
3 ^3A1 -106.7020144209
1 ^1B1 -106.7676677310
2 ^1B1 -106.7343840091
3 ^1B1 -106.6769960608
1 ^3B1 -106.7687141393
2 ^3B1 -106.7356094091
3 ^3B1 -106.6801464762
1 ^1B2 -106.7676677310
2 ^1B2 -106.7343840091
3 ^1B2 -106.6769960608
1 ^3B2 -106.7687141393
2 ^3B2 -106.7356094091
3 ^3B2 -106.6801464762
1 ^1A2 -106.6945531905
2 ^1A2 -106.6931012378
3 ^1A2 -106.5867335282
1 ^3A2 -106.6968539272
2 ^3A2 -106.6936165495
3 ^3A2 -106.5904319361
Total SCF energy: -106.8133825563
Total RSTAR energy: -107.0207108183
Total CCSD energy: -107.0177780348
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2503074 | 6.81121 | 54936.132 | 95.45 |
| ^1A1 | 2 | 0.3403919 | 9.26253 | 74707.385 | 95.63 |
| ^1A1 | 3 | 0.3513273 | 9.56010 | 77107.425 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2480971 | 6.75107 | 54451.026 | 98.36 |
| ^3A1 | 2 | 0.3343938 | 9.09932 | 73390.960 | 98.49 |
| ^3A1 | 3 | 0.3402460 | 9.25857 | 74675.370 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2801500 | 7.62327 | 61485.817 | 95.32 |
| ^1B1 | 2 | 0.3233235 | 8.79808 | 70961.311 | 95.50 |
| ^1B1 | 3 | 0.3699541 | 10.06696 | 81195.538 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2766577 | 7.52824 | 60719.348 | 98.52 |
| ^3B1 | 2 | 0.3207960 | 8.72930 | 70406.591 | 98.46 |
| ^3B1 | 3 | 0.3660085 | 9.95960 | 80329.582 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2801500 | 7.62327 | 61485.817 | 95.32 |
| ^1B2 | 2 | 0.3233235 | 8.79808 | 70961.311 | 95.50 |
| ^1B2 | 3 | 0.3699541 | 10.06696 | 81195.538 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2766577 | 7.52824 | 60719.348 | 98.52 |
| ^3B2 | 2 | 0.3207960 | 8.72930 | 70406.591 | 98.46 |
| ^3B2 | 3 | 0.3660085 | 9.95960 | 80329.582 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3513275 | 9.56011 | 77107.467 | 95.34 |
| ^1A2 | 2 | 0.3528289 | 9.60096 | 77436.992 | 95.61 |
| ^1A2 | 3 | 0.4565086 | 12.42223 | 100192.051 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3471809 | 9.44727 | 76197.390 | 98.64 |
| ^3A2 | 2 | 0.3521395 | 9.58220 | 77285.695 | 98.55 |
| ^3A2 | 3 | 0.4522863 | 12.30734 | 99265.375 | 98.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7674705970
2 ^1A1 -106.6773861393
3 ^1A1 -106.6664507545
1 ^3A1 -106.7696809026
2 ^3A1 -106.6833842116
3 ^3A1 -106.6775320113
1 ^1B1 -106.7376280390
2 ^1B1 -106.6944545112
3 ^1B1 -106.6478239392
1 ^3B1 -106.7411203274
2 ^3B1 -106.6969819979
3 ^3B1 -106.6517695245
1 ^1B2 -106.7376280390
2 ^1B2 -106.6944545112
3 ^1B2 -106.6478239392
1 ^3B2 -106.7411203274
2 ^3B2 -106.6969819979
3 ^3B2 -106.6517695245
1 ^1A2 -106.6664505602
2 ^1A2 -106.6649491338
3 ^1A2 -106.5612694547
1 ^3A2 -106.6705971757
2 ^3A2 -106.6656384927
3 ^3A2 -106.5654917050
Total SCF energy: -106.8133825563
Total RSTAR energy: -107.0177780348
Total CC3 energy: -107.0210503021
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2480201 | 6.74897 | 54434.111 | 91.63 |
| ^1A1 | 2 | 0.3398006 | 9.24645 | 74577.621 | 92.09 |
| ^1A1 | 3 | 0.3526776 | 9.59685 | 77403.788 | 93.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2464405 | 6.70599 | 54087.444 | 96.67 |
| ^3A1 | 2 | 0.3352779 | 9.12338 | 73585.000 | 96.98 |
| ^3A1 | 3 | 0.3429791 | 9.33294 | 75275.212 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2804974 | 7.63272 | 61562.069 | 92.26 |
| ^1B1 | 2 | 0.3224248 | 8.77362 | 70764.059 | 91.94 |
| ^1B1 | 3 | 0.3720173 | 10.12311 | 81648.358 | 92.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2780997 | 7.56748 | 61035.819 | 97.38 |
| ^3B1 | 2 | 0.3204731 | 8.72052 | 70335.719 | 97.02 |
| ^3B1 | 3 | 0.3684859 | 10.02701 | 80873.303 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2804974 | 7.63272 | 61562.069 | 92.26 |
| ^1B2 | 2 | 0.3224248 | 8.77362 | 70764.059 | 91.94 |
| ^1B2 | 3 | 0.3720173 | 10.12311 | 81648.358 | 92.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2780997 | 7.56748 | 61035.819 | 97.38 |
| ^3B2 | 2 | 0.3204731 | 8.72052 | 70335.719 | 97.02 |
| ^3B2 | 3 | 0.3684859 | 10.02701 | 80873.303 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3526760 | 9.59680 | 77403.432 | 92.61 |
| ^1A2 | 2 | 0.3543125 | 9.64133 | 77762.608 | 92.84 |
| ^1A2 | 3 | 0.4576181 | 12.45242 | 100435.554 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3493286 | 9.50572 | 76668.772 | 97.69 |
| ^3A2 | 2 | 0.3537552 | 9.62617 | 77640.282 | 97.56 |
| ^3A2 | 3 | 0.4539931 | 12.35378 | 99639.964 | 97.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7730302400
2 ^1A1 -106.6812496576
3 ^1A1 -106.6683726910
1 ^3A1 -106.7746097700
2 ^3A1 -106.6857723699
3 ^3A1 -106.6780711963
1 ^1B1 -106.7405528737
2 ^1B1 -106.6986255206
3 ^1B1 -106.6490330084
1 ^3B1 -106.7429506465
2 ^3B1 -106.7005771824
3 ^3B1 -106.6525644170
1 ^1B2 -106.7405528737
2 ^1B2 -106.6986255206
3 ^1B2 -106.6490330084
1 ^3B2 -106.7429506465
2 ^3B2 -106.7005771824
3 ^3B2 -106.6525644170
1 ^1A2 -106.6683743143
2 ^1A2 -106.6667377879
3 ^1A2 -106.5634322433
1 ^3A2 -106.6717216699
2 ^3A2 -106.6672951432
3 ^3A2 -106.5670572163
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 564.186 94.925
Date and time (Linux) : Wed Oct 9 16:46:35 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 24 seconds
Total wall time used in DALTON: 1 minute 35 seconds
Date and time (Linux) : Wed Oct 9 16:46:35 2019
Host name : nazare079.cluster
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