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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 16:45:25 2019
Host name : nazare077.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 2.400
*******************************************************************
*********** 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 0.64727254 Isotope 1
3 : 0.00000000 0.00000000 -1.75272746 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 -1.7527274578
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6472725422
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 : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.264523 0.000000 1.000000 0.000000
IC 8.264523 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 61150.42 MHz ( 2.039758 cm-1)
@ Nuclear repulsion energy : 11.250000000000 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 0.56727051 1.44185772 4.80951964
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
-26.383250 -2.556556 -1.569829 -0.693797 -0.180469
-0.105298
Huckel EWMO eigenvalues for symmetry : 2
-0.739041 -0.120959
Huckel EWMO eigenvalues for symmetry : 3
-0.739041 -0.120959
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:45:25 2019
Host name : nazare077.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 -106.795975808 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.972388
@ MULPOP Li 0.67; F -0.67;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.867976304 6.86D-01 -7.20D-02 4 1 1 0
Virial theorem: -V/T = 2.005151
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.885946649 7.67D-02 -1.80D-02 4 1 1 0
Virial theorem: -V/T = 1.994193
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.887027740 2.13D-02 -1.08D-03 4 1 1 0
Virial theorem: -V/T = 1.994498
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.887136855 4.11D-03 -1.09D-04 4 1 1 0
Virial theorem: -V/T = 1.994470
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.887141061 7.15D-04 -4.21D-06 4 1 1 0
Virial theorem: -V/T = 1.994471
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.887141149 1.63D-04 -8.83D-08 4 1 1 0
Virial theorem: -V/T = 1.994479
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.887141151 1.96D-05 -2.55D-09 4 1 1 0
Virial theorem: -V/T = 1.994477
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.887141151 1.88D-06 -5.57D-11 4 1 1 0
Virial theorem: -V/T = 1.994477
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.887141151 3.99D-07 -3.69D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.887141151488 3.99D-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 -26.12743445 -2.42527375 -1.41049254 -0.52178474 0.00525566
0.08433495 0.15672083 0.31348920 0.37387230 0.52228399
0.77993443 1.78097384 2.43539260 4.09646400 4.12395151
8.37976846
2 B1 -0.50665812 0.05279517 0.21418786 0.45044192 1.83512494
4.10138961
3 B2 -0.50665812 0.05279517 0.21418786 0.45044192 1.83512494
4.10138961
4 A2 0.37387230 4.12395151
E(LUMO) : 0.00525566 au (symmetry 1)
- E(HOMO) : -0.50665812 au (symmetry 3)
------------------------------------------
gap : 0.51191378 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.887141151488
@ Nuclear repulsion: 11.250000000000
@ Electronic energy: -118.137141151488
@ Final gradient norm: 0.000000398928
Date and time (Linux) : Wed Oct 9 16:45:25 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0006 0.9916 -0.1861 0.2443 -0.1457 -0.1705 0.3429
2 Li :s 0.0014 0.0152 -0.0191 0.1041 -0.0726 -0.2140 1.1022
3 Li :s -0.0002 -0.0031 -0.0017 0.0582 0.9096 0.5239 -1.5287
4 Li :pz 0.0008 -0.0042 0.0414 -0.0465 -0.1403 -0.4549 -0.7295
5 Li :pz -0.0002 0.0020 -0.0074 0.0500 -0.4639 1.0746 0.3340
6 Li :dxx -0.0003 -0.0035 0.0086 -0.0439 -0.0111 0.0830 0.0958
7 Li :dyy -0.0003 -0.0035 0.0086 -0.0439 -0.0111 0.0830 0.0958
8 Li :dzz 0.0000 -0.0036 0.0171 -0.0164 0.0163 -0.0398 0.2028
9 F :s 1.0006 -0.0018 -0.0107 0.0064 0.0039 -0.0129 -0.0105
10 F :s 0.0042 0.0715 0.9387 0.0814 -0.0195 -0.1166 -0.0013
11 F :s -0.0025 -0.0107 0.0387 -0.0437 -0.0480 0.1248 0.1028
12 F :pz -0.0005 -0.0435 -0.0539 0.9555 -0.0013 -0.0510 0.0522
13 F :pz 0.0005 0.0126 -0.0191 0.0735 0.0179 -0.0699 -0.0984
Orbital 8 9 10 11 12 13 14
1 Li :s -0.3331 0.0000 0.4564 -1.3666 0.6381 0.8320 0.1314
2 Li :s -0.8091 0.0000 1.0865 -4.9226 1.1133 1.8223 0.2047
3 Li :s 0.7489 -0.0000 -0.5171 -0.1554 -0.1825 -0.3130 0.0463
4 Li :pz -0.7834 0.0000 1.3859 -0.4204 -0.0567 1.1071 0.0162
5 Li :pz 0.4639 -0.0000 -0.4452 0.1951 -0.0891 -0.3191 -0.0187
6 Li :dxx -0.2601 -0.4998 -0.2876 1.2648 -0.1387 -0.3427 -0.0600
7 Li :dyy -0.2601 0.4998 -0.2876 1.2648 -0.1387 -0.3427 -0.0600
8 Li :dzz 0.3083 0.0000 0.6896 1.1961 -0.4169 0.0826 -0.0837
9 F :s 0.0023 -0.0000 0.0739 -0.0265 0.0032 0.7576 0.0149
10 F :s 0.1529 -0.0000 -0.1109 0.0124 0.0175 3.0703 0.0833
11 F :s 0.0800 0.0000 -1.4082 0.5350 0.0587 -4.9335 -0.0650
12 F :pz -0.1711 0.0000 -0.0925 -0.0641 -1.3886 -0.0196 -0.0704
13 F :pz -0.1254 -0.0000 0.0534 -0.4566 1.9623 0.2152 0.1199
14 F :dxx -0.0027 -0.0043 0.0275 -0.0085 -0.0083 0.1504 0.2838
15 F :dyy -0.0027 0.0043 0.0275 -0.0085 -0.0083 0.1504 0.2838
16 F :dzz 0.0031 -0.0000 0.0231 -0.0018 0.0120 0.1542 -0.5850
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1553 0.0896 1.2259 0.6113 -0.5088 0.1066
2 Li :px 0.0263 -1.0472 -0.7332 -0.2106 0.1421 -0.0520
3 Li :dxz -0.0546 0.0994 -0.3147 1.1243 -0.4664 0.0548
4 F :px -0.8999 0.0986 -0.1847 -0.3004 -1.4058 0.0626
5 F :px -0.0425 -0.0094 -0.0424 -0.4002 2.0536 -0.1128
6 F :dxz 0.0125 -0.0006 -0.0042 0.0004 0.0196 1.0018
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1553 0.0896 1.2259 0.6113 -0.5088 0.1066
2 Li :py 0.0263 -1.0472 -0.7332 -0.2106 0.1421 -0.0520
3 Li :dyz -0.0546 0.0994 -0.3147 1.1243 -0.4664 0.0548
4 F :py -0.8999 0.0986 -0.1847 -0.3004 -1.4058 0.0626
5 F :py -0.0425 -0.0094 -0.0424 -0.4002 2.0536 -0.1128
6 F :dyz 0.0125 -0.0006 -0.0042 0.0004 0.0196 1.0018
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9995 -0.0578
2 F :dxy -0.0085 1.0012
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:45:25 2019
Host name : nazare077.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 -26.1274
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4253
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 : -107.0931014246775845
Iter. 1: Coupled cluster CC2 energy : -107.0928875867011669
Iter. 2: Coupled cluster CC2 energy : -107.0956255190340016
Iter. 3: Coupled cluster CC2 energy : -107.0965889142739371
Iter. 4: Coupled cluster CC2 energy : -107.0966026902632109
Iter. 5: Coupled cluster CC2 energy : -107.0965943973438499
Iter. 6: Coupled cluster CC2 energy : -107.0966014864574447
Iter. 7: Coupled cluster CC2 energy : -107.0966031767689657
Iter. 8: Coupled cluster CC2 energy : -107.0966026088654814
Iter. 9: Coupled cluster CC2 energy : -107.0966025681805434
Iter. 10: Coupled cluster CC2 energy : -107.0966025528722980
Iter. 11: Coupled cluster CC2 energy : -107.0966025188062503
Iter. 12: Coupled cluster CC2 energy : -107.0966025161456940
CC2 energy converged to within 0.10D-07 is -107.096602516146
Final 2-norm of the CC vector function: 6.52756578D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8871411515
Total MP2 energy: -107.0931014247
Total CC2 energy: -107.0966025161
+--------------------------------------------+
! 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 0.2165927727 5.8937891543
2 0.3063730685 8.3368352781
3 0.3065297722 8.3410994019
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.880009743471447
@@ 1 2 -106.790229447662782
@@ 1 3 -106.790072743991445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4578 %
Double Excitation Contribution : 7.5422 %
||T1||/||T2|| : 3.5012
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 | | 0.883808 |
| 1 1 | 2 2 | 14 | | 0.302950 |
| 1 1 | 3 2 | 15 | | 0.198888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.075033 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.073433 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.059580 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.085662 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.090187 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057735 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.059580 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.085662 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.090187 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.192310
Printed all double excitations greater than 0.054926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4496 %
Double Excitation Contribution : 6.5504 %
||T1||/||T2|| : 3.7771
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 | | 0.648309 |
| 2 2 | 2 1 | 26 | | -0.204895 |
| 3 3 | 1 1 | 30 | | -0.648309 |
| 3 3 | 2 1 | 31 | | 0.204895 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.077111 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.072257 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061391 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061391 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.077111 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.072257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.193339
Printed all double excitations greater than 0.051187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8933 %
Double Excitation Contribution : 7.1067 %
||T1||/||T2|| : 3.6154
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 | | 0.259356 |
| 1 1 | 2 2 | 14 | | -0.877430 |
| 1 1 | 3 2 | 15 | | 0.223987 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.066371 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.072782 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.072111 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.088075 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | -0.058209 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.072111 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.088075 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | -0.058209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192762
Printed all double excitations greater than 0.053317
--------------------------
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 0.2158281490 5.8729826849
2 0.2989865431 8.1358376974
3 0.3039873367 8.2719162144
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.880774367176627
@@ 1 2 -106.797615973064893
@@ 1 3 -106.792615179428793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9357 %
Double Excitation Contribution (+/-): 1.1350 % / 1.9293 %
||T1||/||T2|| : 5.6244
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 | | 0.900354 |
| 1 1 | 2 2 | 14 | | 0.318761 |
| 1 1 | 3 2 | 15 | | 0.201116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.036576 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.037434 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.038088 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.043593 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.041752 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.045879 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.038088 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.043593 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.041752 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.045879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7975 %
Double Excitation Contribution (+/-): 0.9480 % / 1.2546 %
||T1||/||T2|| : 6.6635
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 | | 0.630271 |
| 2 2 | 2 1 | 26 | | -0.242370 |
| 3 3 | 1 1 | 30 | | 0.630271 |
| 3 3 | 2 1 | 31 | | -0.242370 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033425 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.036845 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1625 %
Double Excitation Contribution (+/-): 1.0511 % / 1.7864 %
||T1||/||T2|| : 5.8517
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 | | 0.273236 |
| 1 1 | 2 2 | 14 | | -0.878746 |
| 1 1 | 3 2 | 15 | | 0.240169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.034832 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.036916 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.036771 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.038330 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.044003 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.036771 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.038330 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.044003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.033690
*******************************************************************************
--------------------------
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 0.2349540040 6.3934236753
2 0.2894953404 7.8775689345
3 0.3256855232 8.8623539023
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.861648512115821
@@ 2 2 -106.807107175750559
@@ 2 3 -106.770916992986812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6949 %
Double Excitation Contribution : 7.3051 %
||T1||/||T2|| : 3.5622
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 | | 0.884196 |
| 1 2 | 2 1 | 12 | | 0.307539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.069961 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.099178 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.096766 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058683 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.057833 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.060993 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.082751 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.084234 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.060495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192556
Printed all double excitations greater than 0.054056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5850 %
Double Excitation Contribution : 7.4150 %
||T1||/||T2|| : 3.5336
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 | | 0.914651 |
| 2 1 | 2 2 | 7 | | -0.283145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.067740 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.085229 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.095074 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059553 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.061467 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.082599 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093387 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.074204 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.075336 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.192442
Printed all double excitations greater than 0.054461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2172 %
Double Excitation Contribution : 6.7828 %
||T1||/||T2|| : 3.7072
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 | | -0.267723 |
| 1 2 | 2 1 | 12 | | 0.884310 |
| 1 2 | 3 1 | 13 | | -0.232201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.055696 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.060950 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.065559 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.081521 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.098119 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.059379 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.054891 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.069819 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.082674 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.053915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193098
Printed all double excitations greater than 0.052087
*******************************************************************************
--------------------------
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 0.2341846199 6.3724876695
2 0.2882337660 7.8432397503
3 0.3223755465 8.7722848550
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.862417896197542
@@ 2 2 -106.808368750096207
@@ 2 3 -106.774226969672441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4400 %
Double Excitation Contribution (+/-): 0.7960 % / 1.7640 %
||T1||/||T2|| : 6.1695
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 | | 0.898679 |
| 1 2 | 2 1 | 12 | | 0.332430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.045214 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.048647 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.036530 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.041952 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.039421 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.042755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1190 %
Double Excitation Contribution (+/-): 1.0210 % / 1.8599 %
||T1||/||T2|| : 5.8061
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 | | 0.929997 |
| 2 1 | 2 2 | 7 | | -0.305653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.041950 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043726 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047866 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.038521 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.041896 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043198 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047362 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.037580 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.038437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197098
Printed all double excitations greater than 0.033947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5613 %
Double Excitation Contribution (+/-): 0.7518 % / 1.6869 %
||T1||/||T2|| : 6.3250
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 | | -0.293692 |
| 1 2 | 2 1 | 12 | | 0.889133 |
| 1 2 | 3 1 | 13 | | -0.246672 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.040592 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.045791 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.031922 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.034809 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036621 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197546
Printed all double excitations greater than 0.031233
*******************************************************************************
--------------------------
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 0.2349540040 6.3934236753
2 0.2894953404 7.8775689345
3 0.3256855232 8.8623539023
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.861648512115821
@@ 3 2 -106.807107175750559
@@ 3 3 -106.770916992986812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6949 %
Double Excitation Contribution : 7.3051 %
||T1||/||T2|| : 3.5622
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 | | 0.884196 |
| 1 3 | 2 1 | 14 | | 0.307539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.057833 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.082751 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.084234 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.069961 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.099178 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.096766 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058683 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.060993 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.060495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192556
Printed all double excitations greater than 0.054056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5850 %
Double Excitation Contribution : 7.4150 %
||T1||/||T2|| : 3.5336
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 | | 0.914651 |
| 3 1 | 2 2 | 7 | | -0.283145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.061467 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.082599 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093387 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059531 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.067740 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.085229 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.095074 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059553 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.074204 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.075336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.192442
Printed all double excitations greater than 0.054461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2172 %
Double Excitation Contribution : 6.7828 %
||T1||/||T2|| : 3.7072
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 | | -0.267723 |
| 1 3 | 2 1 | 14 | | 0.884310 |
| 1 3 | 3 1 | 15 | | -0.232201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.055696 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.060950 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.054891 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.069819 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.082674 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.053915 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.065559 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.081521 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.098119 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.059379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193098
Printed all double excitations greater than 0.052087
*******************************************************************************
--------------------------
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 0.2341846199 6.3724876695
2 0.2882337660 7.8432397503
3 0.3223755465 8.7722848550
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.862417896197542
@@ 3 2 -106.808368750096207
@@ 3 3 -106.774226969672441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4400 %
Double Excitation Contribution (+/-): 0.7960 % / 1.7640 %
||T1||/||T2|| : 6.1695
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 | | 0.898679 |
| 1 3 | 2 1 | 14 | | 0.332430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.041952 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.042755 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.045214 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.048647 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.039421 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.036530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1190 %
Double Excitation Contribution (+/-): 1.0210 % / 1.8599 %
||T1||/||T2|| : 5.8061
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 | | 0.929997 |
| 3 1 | 2 2 | 7 | | -0.305653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.041896 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047362 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.041950 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043726 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047866 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.037580 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.038437 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.038521 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197098
Printed all double excitations greater than 0.033947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5613 %
Double Excitation Contribution (+/-): 0.7518 % / 1.6869 %
||T1||/||T2|| : 6.3250
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 | | -0.293692 |
| 1 3 | 2 1 | 14 | | 0.889133 |
| 1 3 | 3 1 | 15 | | -0.246672 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.034809 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041344 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.040592 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.045791 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.031922 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197546
Printed all double excitations greater than 0.031233
*******************************************************************************
--------------------------
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 0.3063738696 8.3368570781
2 0.3078387133 8.3767175024
3 0.4110149364 11.1842853512
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.790228646526501
@@ 4 2 -106.788763802842723
@@ 4 3 -106.685587579715701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8954 %
Double Excitation Contribution : 7.1046 %
||T1||/||T2|| : 3.6160
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 | | 0.646388 |
| 2 3 | 2 1 | 11 | | -0.204284 |
| 3 2 | 1 1 | 5 | | 0.646381 |
| 3 2 | 2 1 | 6 | | -0.204283 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065432 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.070648 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.057899 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.062610 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.057901 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062610 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.065434 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.070649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192765
Printed all double excitations greater than 0.053309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1889 %
Double Excitation Contribution : 6.8111 %
||T1||/||T2|| : 3.6989
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 | | 0.647896 |
| 2 3 | 2 1 | 11 | | -0.202967 |
| 3 2 | 1 1 | 5 | | -0.647841 |
| 3 2 | 2 1 | 6 | | 0.202950 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.064060 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.070435 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.057630 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.062782 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.057635 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062787 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.064066 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.070441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.193069
Printed all double excitations greater than 0.052196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1991 %
Double Excitation Contribution : 6.8009 %
||T1||/||T2|| : 3.7019
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 | | 0.201540 |
| 2 3 | 2 1 | 11 | | 0.648064 |
| 3 2 | 1 1 | 5 | | 0.201671 |
| 3 2 | 2 1 | 6 | | 0.648527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.065819 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.063286 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.058337 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.068867 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.063241 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.058295 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.068823 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.065773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.193079
Printed all double excitations greater than 0.052157
*******************************************************************************
--------------------------
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 0.3042116504 8.2780201003
2 0.3072997941 8.3620527659
3 0.4080891520 11.1046707078
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.792390865739932
@@ 4 2 -106.789302722007349
@@ 4 3 -106.688513364116247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6486 %
Double Excitation Contribution (+/-): 0.6719 % / 1.6795 %
||T1||/||T2|| : 6.4442
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 | | 0.655289 |
| 2 3 | 2 1 | 11 | | -0.225309 |
| 3 2 | 1 1 | 5 | | 0.655309 |
| 3 2 | 2 1 | 6 | | -0.225316 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.031958 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035410 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031345 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031344 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.031956 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5052 %
Double Excitation Contribution (+/-): 0.7031 % / 1.7916 %
||T1||/||T2|| : 6.2517
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 | | -0.661696 |
| 2 3 | 2 1 | 11 | | 0.210237 |
| 3 2 | 1 1 | 5 | | 0.661731 |
| 3 2 | 2 1 | 6 | | -0.210247 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033281 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036165 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031828 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.031826 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033279 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197489
Printed all double excitations greater than 0.031590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6631 %
Double Excitation Contribution (+/-): 0.6897 % / 1.6472 %
||T1||/||T2|| : 6.4647
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 | | 0.223957 |
| 2 3 | 2 1 | 11 | | 0.654834 |
| 3 2 | 1 1 | 5 | | 0.224019 |
| 3 2 | 2 1 | 6 | | 0.655000 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.032628 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.032620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197649
Printed all double excitations greater than 0.030574
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 : -107.0966025161456940
Iter. 1: Coupled cluster CCSD energy : -107.0902519866254750
Iter. 2: Coupled cluster CCSD energy : -107.0923210432353159
Iter. 3: Coupled cluster CCSD energy : -107.0934626800199396
Iter. 4: Coupled cluster CCSD energy : -107.0933992600575237
Iter. 5: Coupled cluster CCSD energy : -107.0933804639017524
Iter. 6: Coupled cluster CCSD energy : -107.0933657286552290
Iter. 7: Coupled cluster CCSD energy : -107.0933590387447225
Iter. 8: Coupled cluster CCSD energy : -107.0933568804879172
Iter. 9: Coupled cluster CCSD energy : -107.0933571584689616
Iter. 10: Coupled cluster CCSD energy : -107.0933572171887818
Iter. 11: Coupled cluster CCSD energy : -107.0933572886213341
Iter. 12: Coupled cluster CCSD energy : -107.0933572861117398
CCSD energy converged to within 0.10D-07 is -107.093357286112
Final 2-norm of the CC vector function: 9.95057588D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8871411515
Total RSTAR energy: -107.0966025161
Total CCSD energy: -107.0933572861
+--------------------------------------------+
! 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 0.2558959216 6.9632822414
2 0.3318148267 9.0291407368
3 0.3433708974 9.3435974147
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.837461364474748
@@ 1 2 -106.761542459379072
@@ 1 3 -106.749986388747516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4857 %
Double Excitation Contribution : 4.5143 %
||T1||/||T2|| : 4.5991
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 | | 0.876236 |
| 1 1 | 2 2 | 14 | | 0.352949 |
| 1 1 | 3 2 | 15 | | 0.206006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.047574 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.066541 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.054472 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066321 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050059 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.054472 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066321 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5492 %
Double Excitation Contribution : 4.4508 %
||T1||/||T2|| : 4.6333
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 | | 0.635768 |
| 2 2 | 2 1 | 26 | | -0.253862 |
| 3 3 | 1 1 | 30 | | -0.635768 |
| 3 3 | 2 1 | 31 | | 0.253862 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.059994 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.064118 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.042815 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.043490 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.043490 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.059994 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.064118 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.042815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195499
Printed all double excitations greater than 0.042194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6311 %
Double Excitation Contribution : 4.3689 %
||T1||/||T2|| : 4.6786
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 | | 0.278297 |
| 1 1 | 2 2 | 14 | | -0.783257 |
| 1 1 | 3 2 | 15 | | 0.263874 |
| 2 2 | 1 1 | 25 | | 0.281642 |
| 3 3 | 1 1 | 30 | | 0.281642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.060379 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.041857 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.057830 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | -0.045635 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.041857 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.057830 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | -0.045635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195582
Printed all double excitations greater than 0.041804
--------------------------
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 0.2540897430 6.9141336217
2 0.3204144022 8.7189194050
3 0.3398330418 9.2473274680
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.839267543069411
@@ 1 2 -106.772942883899745
@@ 1 3 -106.753524244300067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3638 %
Double Excitation Contribution (+/-): 0.4992 % / 1.1370 %
||T1||/||T2|| : 7.7535
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 | | 0.880947 |
| 1 1 | 2 2 | 14 | | 0.371448 |
| 1 1 | 3 2 | 15 | | 0.205138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.033300 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.027642 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.027254 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033469 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.027642 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.027254 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7406 %
Double Excitation Contribution (+/-): 0.4897 % / 0.7697 %
||T1||/||T2|| : 8.8544
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 | | 0.614312 |
| 2 2 | 2 1 | 26 | | -0.300858 |
| 3 3 | 1 1 | 30 | | 0.614312 |
| 3 3 | 2 1 | 31 | | -0.300858 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025816 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4580 %
Double Excitation Contribution (+/-): 0.4734 % / 1.0687 %
||T1||/||T2|| : 7.9905
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 | | 0.320436 |
| 1 1 | 2 2 | 14 | | -0.859267 |
| 1 1 | 3 2 | 15 | | 0.310307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.032738 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.024886 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.032223 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | (-) 392 | -0.025036 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.024886 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.032223 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | (-) 542 | -0.025036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024836
*******************************************************************************
--------------------------
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 0.2637119946 7.1759684055
2 0.3257375403 8.8637693609
3 0.3524532103 9.5907397207
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.829645291525352
@@ 2 2 -106.767619745802975
@@ 2 3 -106.740904075842010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2724 %
Double Excitation Contribution : 4.7276 %
||T1||/||T2|| : 4.4891
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 | | 0.879777 |
| 1 2 | 2 1 | 12 | | 0.346286 |
| 1 2 | 3 1 | 13 | | 0.198701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.043805 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.070250 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.083319 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060106 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.055118 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.064814 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.046275 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.048153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5253 %
Double Excitation Contribution : 4.4747 %
||T1||/||T2|| : 4.6204
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 | | 0.894581 |
| 2 1 | 2 2 | 7 | | -0.368530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.055732 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.069327 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050969 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.052653 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066970 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.046425 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.066578 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5321 %
Double Excitation Contribution : 4.4679 %
||T1||/||T2|| : 4.6240
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 | | -0.298609 |
| 1 2 | 2 1 | 12 | | 0.868722 |
| 1 2 | 3 1 | 13 | | -0.284430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.048248 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.061092 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.082454 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.060070 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.047449 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.062188 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.046414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195481
Printed all double excitations greater than 0.042275
*******************************************************************************
--------------------------
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 0.2606554358 7.0927952098
2 0.3232012007 8.7947520506
3 0.3482486821 9.4763286897
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.832701850316965
@@ 2 2 -106.770156085368257
@@ 2 3 -106.745108603994595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.3643 % / 1.1436 %
||T1||/||T2|| : 8.0817
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 | | 0.880379 |
| 1 2 | 2 1 | 12 | | 0.377613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.032646 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.040668 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.029816 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.027958 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.026773 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.032700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4694 %
Double Excitation Contribution (+/-): 0.4427 % / 1.0880 %
||T1||/||T2|| : 8.0207
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 | | 0.896251 |
| 2 1 | 2 2 | 7 | | -0.394029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.026088 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026594 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033937 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025272 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.026532 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027906 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033689 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.033555 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5614 %
Double Excitation Contribution (+/-): 0.3438 % / 1.0948 %
||T1||/||T2|| : 8.2773
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 | | -0.335983 |
| 1 2 | 2 1 | 12 | | 0.858380 |
| 1 2 | 3 1 | 13 | | -0.299304 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.029887 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.038084 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.029383 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.024238 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.031077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023988
*******************************************************************************
--------------------------
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 0.2637119946 7.1759684055
2 0.3257375403 8.8637693609
3 0.3524532103 9.5907397207
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.829645291525352
@@ 3 2 -106.767619745802975
@@ 3 3 -106.740904075842025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2724 %
Double Excitation Contribution : 4.7276 %
||T1||/||T2|| : 4.4891
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 | | 0.879777 |
| 1 3 | 2 1 | 14 | | 0.346286 |
| 1 3 | 3 1 | 15 | | 0.198701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.055118 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.064814 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.046275 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.043805 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.070250 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.083319 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060106 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.048153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5253 %
Double Excitation Contribution : 4.4747 %
||T1||/||T2|| : 4.6204
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 | | 0.894581 |
| 3 1 | 2 2 | 7 | | -0.368530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.052653 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066970 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050299 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.055732 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.069327 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050969 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.046425 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.066578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5321 %
Double Excitation Contribution : 4.4679 %
||T1||/||T2|| : 4.6240
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 | | -0.298609 |
| 1 3 | 2 1 | 14 | | 0.868722 |
| 1 3 | 3 1 | 15 | | -0.284430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.048248 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.047449 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.062188 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.046414 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.061092 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.082454 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.060070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195481
Printed all double excitations greater than 0.042275
*******************************************************************************
--------------------------
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 0.2606554358 7.0927952098
2 0.3232012007 8.7947520506
3 0.3482486821 9.4763286897
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.832701850316965
@@ 3 2 -106.770156085368257
@@ 3 3 -106.745108603994595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.3643 % / 1.1436 %
||T1||/||T2|| : 8.0817
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 | | 0.880379 |
| 1 3 | 2 1 | 14 | | 0.377613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.027958 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.032700 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.032646 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.040668 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.029816 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.026773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4694 %
Double Excitation Contribution (+/-): 0.4427 % / 1.0880 %
||T1||/||T2|| : 8.0207
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 | | 0.896251 |
| 3 1 | 2 2 | 7 | | -0.394029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.026532 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033689 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025223 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.026088 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026594 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033937 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025272 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.033555 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5614 %
Double Excitation Contribution (+/-): 0.3438 % / 1.0948 %
||T1||/||T2|| : 8.2773
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 | | -0.335983 |
| 1 3 | 2 1 | 14 | | 0.858380 |
| 1 3 | 3 1 | 15 | | -0.299304 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.031077 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.029887 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.038084 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.029383 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.024238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023988
*******************************************************************************
--------------------------
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 0.3318149414 9.0291438579
2 0.3332760877 9.0689036692
3 0.4353203422 11.8456690866
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.761542344679057
@@ 4 2 -106.760081198454046
@@ 4 3 -106.658036943891119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2528 %
Double Excitation Contribution : 4.7472 %
||T1||/||T2|| : 4.4794
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 | | 0.634786 |
| 2 3 | 2 1 | 11 | | -0.253461 |
| 3 2 | 1 1 | 5 | | 0.634783 |
| 3 2 | 2 1 | 6 | | -0.253460 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.048074 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059415 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048029 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.048029 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.048075 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195195
Printed all double excitations greater than 0.043576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5299 %
Double Excitation Contribution : 4.4701 %
||T1||/||T2|| : 4.6228
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 | | 0.635873 |
| 2 3 | 2 1 | 11 | | -0.253314 |
| 3 2 | 1 1 | 5 | | -0.635877 |
| 3 2 | 2 1 | 6 | | 0.253316 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.046290 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.058668 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | -0.042410 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.047839 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047838 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.046289 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.058667 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.042410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3166 %
Double Excitation Contribution : 4.6834 %
||T1||/||T2|| : 4.5113
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 | | 0.264218 |
| 2 3 | 2 1 | 11 | | 0.631883 |
| 3 2 | 1 1 | 5 | | 0.264272 |
| 3 2 | 2 1 | 6 | | 0.632017 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.058963 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.046895 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.047948 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.052932 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.046885 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.047938 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.052923 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.058951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043282
*******************************************************************************
--------------------------
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 0.3277832396 8.9194356699
2 0.3326002219 9.0505124262
3 0.4318567083 11.7514188138
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.765574046526737
@@ 4 2 -106.760757064218808
@@ 4 3 -106.661500577788559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6252 %
Double Excitation Contribution (+/-): 0.2932 % / 1.0815 %
||T1||/||T2|| : 8.4700
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 | | 0.634001 |
| 2 3 | 2 1 | 11 | | -0.277906 |
| 3 2 | 1 1 | 5 | | 0.634001 |
| 3 2 | 2 1 | 6 | | -0.277906 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029177 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5364 %
Double Excitation Contribution (+/-): 0.3082 % / 1.1554 %
||T1||/||T2|| : 8.2052
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 | | -0.644296 |
| 2 3 | 2 1 | 11 | | 0.260111 |
| 3 2 | 1 1 | 5 | | 0.644295 |
| 3 2 | 2 1 | 6 | | -0.260110 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.024247 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.030069 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.024247 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.030069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5609 %
Double Excitation Contribution (+/-): 0.3253 % / 1.1138 %
||T1||/||T2|| : 8.2758
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 | | 0.292614 |
| 2 3 | 2 1 | 11 | | 0.628943 |
| 3 2 | 1 1 | 5 | | 0.292614 |
| 3 2 | 2 1 | 6 | | 0.628941 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028539 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023992
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 : -107.0933572861117398
Iter. 1: Coupled cluster CC3 energy : -107.0969988651345801
Iter. 2: Coupled cluster CC3 energy : -107.0965481744017467
Iter. 3: Coupled cluster CC3 energy : -107.0966410553024843
Iter. 4: Coupled cluster CC3 energy : -107.0966716569250536
Iter. 5: Coupled cluster CC3 energy : -107.0966775345565054
Iter. 6: Coupled cluster CC3 energy : -107.0966770124432230
Iter. 7: Coupled cluster CC3 energy : -107.0966769173923865
Iter. 8: Coupled cluster CC3 energy : -107.0966769132905370
CC3 energy converged to within 0.10D-07 is -107.096676913291
Final 2-norm of the CC vector function: 3.11393500D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8871411515
Total RSTAR energy: -107.0933572861
Total CC3 energy: -107.0966769133
+--------------------------------------------+
! 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= 0.343371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2531337330 6.8881192638
2 0.3331623409 9.0658084628
3 0.3432742615 9.3409678204
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.843543180340291
@@ 1 2 -106.763514572380373
@@ 1 3 -106.753402651741069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2290 %
Double Excitation Contribution : 8.7710 %
||T1||/||T2|| : 3.2251
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 | | 0.859454 |
| 1 1 | 2 2 | 14 | | 0.334863 |
| 1 1 | 3 2 | 15 | | 0.208925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.074270 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067971 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.066244 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.095510 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.099542 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.066244 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.095510 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.099542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191028
Printed all double excitations greater than 0.059232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9446 %
Double Excitation Contribution : 7.0554 %
||T1||/||T2|| : 3.6295
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 | | 0.625851 |
| 2 2 | 2 1 | 26 | | -0.252923 |
| 3 3 | 1 1 | 30 | | -0.625851 |
| 3 3 | 2 1 | 31 | | 0.252923 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084341 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.080855 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.060465 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.060465 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084341 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.080855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.192816
Printed all double excitations greater than 0.053124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1529 %
Double Excitation Contribution : 7.8471 %
||T1||/||T2|| : 3.4269
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 | | 0.259481 |
| 1 1 | 2 2 | 14 | | -0.774299 |
| 1 1 | 3 2 | 15 | | 0.252452 |
| 2 2 | 1 1 | 25 | | 0.275946 |
| 3 3 | 1 1 | 30 | | 0.275946 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.056216 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.061833 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.071623 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.083916 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.071623 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.083916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.191993
Printed all double excitations greater than 0.056025
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= 0.343274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253134 6.888118
2 0.333162 9.065806
3 0.343274 9.340963
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.753402821104842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2290 %
Double Excitation Contribution : 8.7710 %
||T1||/||T2|| : 3.2251
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 | | 0.859454 |
| 1 1 | 2 2 | 14 | | 0.334864 |
| 1 1 | 3 2 | 15 | | 0.208925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.074270 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067971 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.066244 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.095510 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.099542 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.066244 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.095510 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.099542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191028
Printed all double excitations greater than 0.059232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9446 %
Double Excitation Contribution : 7.0554 %
||T1||/||T2|| : 3.6295
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 | | 0.625851 |
| 2 2 | 2 1 | 26 | | -0.252923 |
| 3 3 | 1 1 | 30 | | -0.625851 |
| 3 3 | 2 1 | 31 | | 0.252923 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084341 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.080855 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.060465 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.060465 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084341 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.080855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.192816
Printed all double excitations greater than 0.053124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1529 %
Double Excitation Contribution : 7.8471 %
||T1||/||T2|| : 3.4269
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 | | 0.259481 |
| 1 1 | 2 2 | 14 | | -0.774299 |
| 1 1 | 3 2 | 15 | | 0.252452 |
| 2 2 | 1 1 | 25 | | 0.275946 |
| 3 3 | 1 1 | 30 | | 0.275946 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.056216 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.061833 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.071623 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.083916 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.071623 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.083916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.191993
Printed all double excitations greater than 0.056025
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= 0.333162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253166 6.889000
2 0.333167 9.065942
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.763509676108086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2682 %
Double Excitation Contribution : 8.7318 %
||T1||/||T2|| : 3.2330
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 | | 0.859646 |
| 1 1 | 2 2 | 14 | | 0.334929 |
| 1 1 | 3 2 | 15 | | 0.208950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.074071 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067987 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.065945 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.095184 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.099323 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.065945 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.095184 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.099323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191069
Printed all double excitations greater than 0.059099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9633 %
Double Excitation Contribution : 7.0367 %
||T1||/||T2|| : 3.6347
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 | | 0.625930 |
| 2 2 | 2 1 | 26 | | -0.252912 |
| 3 3 | 1 1 | 30 | | -0.625930 |
| 3 3 | 2 1 | 31 | | 0.252912 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084185 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.080764 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.060362 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.060362 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084185 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.080764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.192835
Printed all double excitations greater than 0.053053
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253438 6.896400
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253438 6.896407
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 -106.843238603303433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5509 %
Double Excitation Contribution : 8.4491 %
||T1||/||T2|| : 3.2917
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 | | 0.860778 |
| 1 1 | 2 2 | 14 | | 0.336010 |
| 1 1 | 3 2 | 15 | | 0.208902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.072621 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.068098 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.063743 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.092755 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.097676 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.063743 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.092755 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.097676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191364
Printed all double excitations greater than 0.058135
--------------------------
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= 0.339833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2517608888 6.8507622747
2 0.3235175160 8.8033594265
3 0.3404498454 9.2641115475
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.844916024470024
@@ 1 2 -106.773159397293185
@@ 1 3 -106.756227067886627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4057 %
Double Excitation Contribution (+/-): 1.3033 % / 2.2910 %
||T1||/||T2|| : 5.1790
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 | | 0.876986 |
| 1 1 | 2 2 | 14 | | 0.354495 |
| 1 1 | 3 2 | 15 | | 0.211645 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043815 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048992 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.044147 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.050844 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043815 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048992 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.044147 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.050844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8397 %
Double Excitation Contribution (+/-): 0.9961 % / 1.1641 %
||T1||/||T2|| : 6.7298
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 | | 0.613420 |
| 2 2 | 2 1 | 26 | | -0.297125 |
| 3 3 | 1 1 | 30 | | 0.613420 |
| 3 3 | 2 1 | 31 | | -0.297125 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033677 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.038142 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034111 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.029770 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034111 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.029770 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8733 %
Double Excitation Contribution (+/-): 1.1192 % / 2.0074 %
||T1||/||T2|| : 5.5662
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 | | 0.299828 |
| 1 1 | 2 2 | 14 | | -0.861084 |
| 1 1 | 3 2 | 15 | | 0.298808 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.036295 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.041242 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.038663 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.047135 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.036295 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.041242 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.038663 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.047135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035365
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= 0.340450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251768 6.850949
2 0.323522 8.803472
3 0.340456 9.264282
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.756220793310902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4057 %
Double Excitation Contribution (+/-): 1.3033 % / 2.2910 %
||T1||/||T2|| : 5.1790
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 | | 0.876985 |
| 1 1 | 2 2 | 14 | | 0.354497 |
| 1 1 | 3 2 | 15 | | 0.211644 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043815 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048992 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.044147 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.050844 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043815 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048992 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.044147 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.050844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8397 %
Double Excitation Contribution (+/-): 0.9961 % / 1.1641 %
||T1||/||T2|| : 6.7298
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 | | 0.613420 |
| 2 2 | 2 1 | 26 | | -0.297126 |
| 3 3 | 1 1 | 30 | | 0.613420 |
| 3 3 | 2 1 | 31 | | -0.297126 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033677 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.038142 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034111 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.029770 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034111 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.029770 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8733 %
Double Excitation Contribution (+/-): 1.1192 % / 2.0074 %
||T1||/||T2|| : 5.5662
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 | | 0.299832 |
| 1 1 | 2 2 | 14 | | -0.861083 |
| 1 1 | 3 2 | 15 | | 0.298809 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.036295 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.041242 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.038663 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.047135 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.036295 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.041242 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.038663 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.047135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.035365
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= 0.323522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251809 6.852069
2 0.323505 8.803011
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.773172199893338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4362 %
Double Excitation Contribution (+/-): 1.2897 % / 2.2741 %
||T1||/||T2|| : 5.2019
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 | | 0.877122 |
| 1 1 | 2 2 | 14 | | 0.354558 |
| 1 1 | 3 2 | 15 | | 0.211670 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043524 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048720 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043951 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.050661 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043524 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048720 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043951 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.050661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196404
Printed all double excitations greater than 0.037756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8510 %
Double Excitation Contribution (+/-): 0.9894 % / 1.1596 %
||T1||/||T2|| : 6.7478
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 | | 0.613467 |
| 2 2 | 2 1 | 26 | | -0.297121 |
| 3 3 | 1 1 | 30 | | 0.613467 |
| 3 3 | 2 1 | 31 | | -0.297121 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033604 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.037916 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.033957 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.029685 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.033957 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.029685 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029319
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252033 6.858176
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252036 6.858239
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 -106.844641242141250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5615 %
Double Excitation Contribution (+/-): 1.2339 % / 2.2046 %
||T1||/||T2|| : 5.2993
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 | | 0.877393 |
| 1 1 | 2 2 | 14 | | 0.355543 |
| 1 1 | 3 2 | 15 | | 0.211370 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042307 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047591 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043138 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.049878 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042307 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047591 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043138 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.049878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196531
Printed all double excitations greater than 0.037087
*******************************************************************************
--------------------------
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= 0.352453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2636898510 7.1753658476
2 0.3248387850 8.8393129844
3 0.3545472526 9.6477215104
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.832987062298770
@@ 2 2 -106.771838128308630
@@ 2 3 -106.742129660715548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7968 %
Double Excitation Contribution : 8.2032 %
||T1||/||T2|| : 3.3452
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 | | 0.864046 |
| 1 2 | 2 1 | 12 | | 0.335977 |
| 1 2 | 3 1 | 13 | | 0.199650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.068775 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101891 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.108975 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059114 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.061436 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.059991 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.089354 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.092016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191621
Printed all double excitations greater than 0.057282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8327 %
Double Excitation Contribution : 8.1673 %
||T1||/||T2|| : 3.3532
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 | | 0.877465 |
| 2 1 | 2 2 | 7 | | -0.361167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.068632 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.092532 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099782 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.064349 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.089999 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097668 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.070313 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.067994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191659
Printed all double excitations greater than 0.057157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5768 %
Double Excitation Contribution : 7.4232 %
||T1||/||T2|| : 3.5315
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 | | -0.288890 |
| 1 2 | 2 1 | 12 | | 0.857204 |
| 1 2 | 3 1 | 13 | | -0.276623 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.064585 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.087887 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.105200 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.059672 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.056175 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.075560 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.085410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192434
Printed all double excitations greater than 0.054491
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= 0.354547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263686 7.175272
2 0.324831 8.839093
3 0.354542 9.647592
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 -106.742134430135820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7908 %
Double Excitation Contribution : 8.2092 %
||T1||/||T2|| : 3.3439
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 | | 0.864016 |
| 1 2 | 2 1 | 12 | | 0.335963 |
| 1 2 | 3 1 | 13 | | 0.199657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.068816 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101939 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.109008 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059116 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.061479 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.060025 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.089401 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.092049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191615
Printed all double excitations greater than 0.057303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8264 %
Double Excitation Contribution : 8.1736 %
||T1||/||T2|| : 3.3518
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 | | 0.877431 |
| 2 1 | 2 2 | 7 | | -0.361156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.068679 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.092583 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099814 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.064398 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090053 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097705 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.070347 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191652
Printed all double excitations greater than 0.057179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5718 %
Double Excitation Contribution : 7.4282 %
||T1||/||T2|| : 3.5302
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 | | 0.857186 |
| 1 2 | 3 1 | 13 | | -0.276603 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.064623 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.087927 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.105222 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.059671 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.056217 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.075604 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.085441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192429
Printed all double excitations greater than 0.054509
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= 0.324831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263731 7.176475
2 0.324893 8.840777
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.771784337308674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8735 %
Double Excitation Contribution : 8.1265 %
||T1||/||T2|| : 3.3623
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 | | 0.864420 |
| 1 2 | 2 1 | 12 | | 0.336114 |
| 1 2 | 3 1 | 13 | | 0.199700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.068236 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101300 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.108563 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059166 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.060799 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.059564 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.088658 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.091548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191701
Printed all double excitations greater than 0.057014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9157 %
Double Excitation Contribution : 8.0843 %
||T1||/||T2|| : 3.3719
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 | | 0.877900 |
| 2 1 | 2 2 | 7 | | -0.361230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.067999 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.091784 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099272 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.063654 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.089227 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097151 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.069867 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191745
Printed all double excitations greater than 0.056866
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263813 7.178705
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.832864351068395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0314 %
Double Excitation Contribution : 7.9686 %
||T1||/||T2|| : 3.3984
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 | | 0.865170 |
| 1 2 | 2 1 | 12 | | 0.336449 |
| 1 2 | 3 1 | 13 | | 0.199765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.067127 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.100068 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.107694 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059266 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.059485 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.058676 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.087210 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.090565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191866
Printed all double excitations greater than 0.056457
*******************************************************************************
--------------------------
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= 0.348249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2617163271 7.1216635304
2 0.3229277904 8.7873121772
3 0.3507702719 9.5449446373
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.834960586201262
@@ 2 2 -106.773749122869660
@@ 2 3 -106.745906641420092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1746 %
Double Excitation Contribution (+/-): 0.7858 % / 2.0396 %
||T1||/||T2|| : 5.8646
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 | | 0.877700 |
| 1 2 | 2 1 | 12 | | 0.366474 |
| 1 2 | 3 1 | 13 | | 0.197184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048983 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.054108 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040262 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045572 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.040740 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.046775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9718 %
Double Excitation Contribution (+/-): 0.9871 % / 2.0411 %
||T1||/||T2|| : 5.6589
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 | | 0.891219 |
| 2 1 | 2 2 | 7 | | -0.388381 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044883 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041606 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049646 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041920 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.045602 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043383 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049544 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.035661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4559 %
Double Excitation Contribution (+/-): 0.6833 % / 1.8608 %
||T1||/||T2|| : 6.1892
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 | | -0.321811 |
| 1 2 | 2 1 | 12 | | 0.859153 |
| 1 2 | 3 1 | 13 | | -0.292840 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.043489 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.049507 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.033531 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.037679 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035556 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.043109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031901
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= 0.350770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261738 7.122240
2 0.322919 8.787065
3 0.350790 9.545469
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.745887379701983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1746 %
Double Excitation Contribution (+/-): 0.7858 % / 2.0396 %
||T1||/||T2|| : 5.8646
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 | | 0.877696 |
| 1 2 | 2 1 | 12 | | 0.366485 |
| 1 2 | 3 1 | 13 | | 0.197180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048983 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.054107 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040262 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045571 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.040740 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.046775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9686 %
Double Excitation Contribution (+/-): 0.9882 % / 2.0432 %
||T1||/||T2|| : 5.6558
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 | | 0.891196 |
| 2 1 | 2 2 | 7 | | -0.388386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044920 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041630 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049671 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041952 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.045636 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043406 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049566 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.035683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196945
Printed all double excitations greater than 0.034822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4559 %
Double Excitation Contribution (+/-): 0.6833 % / 1.8608 %
||T1||/||T2|| : 6.1892
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 | | -0.321825 |
| 1 2 | 2 1 | 12 | | 0.859147 |
| 1 2 | 3 1 | 13 | | -0.292844 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.043488 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.049506 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.033530 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.037678 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035556 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.043109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031901
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= 0.322919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261732 7.122085
2 0.322963 8.788262
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.773714222994471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2029 %
Double Excitation Contribution (+/-): 0.7758 % / 2.0213 %
||T1||/||T2|| : 5.8950
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 | | 0.877825 |
| 1 2 | 2 1 | 12 | | 0.366539 |
| 1 2 | 3 1 | 13 | | 0.197204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048693 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.053905 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.039912 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045248 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.040504 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.046554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0041 %
Double Excitation Contribution (+/-): 0.9749 % / 2.0210 %
||T1||/||T2|| : 5.6902
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 | | 0.891406 |
| 2 1 | 2 2 | 7 | | -0.388367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044536 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041359 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049407 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041544 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.045242 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043135 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049295 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.035437 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034617
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261774 7.123220
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.834903385344802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2672 %
Double Excitation Contribution (+/-): 0.7531 % / 1.9797 %
||T1||/||T2|| : 5.9659
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 | | 0.878057 |
| 1 2 | 2 1 | 12 | | 0.366805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048027 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.053441 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.039094 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044512 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.039953 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.046039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.197248
Printed all double excitations greater than 0.033062
*******************************************************************************
--------------------------
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= 0.352453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2636898510 7.1753658476
2 0.3248387850 8.8393129844
3 0.3545472526 9.6477215104
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.832987062298770
@@ 3 2 -106.771838128308630
@@ 3 3 -106.742129660715534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7968 %
Double Excitation Contribution : 8.2032 %
||T1||/||T2|| : 3.3452
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 | | 0.864046 |
| 1 3 | 2 1 | 14 | | 0.335977 |
| 1 3 | 3 1 | 15 | | 0.199650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.061436 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.089354 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.092016 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.068775 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101891 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.108975 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059114 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.059991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191621
Printed all double excitations greater than 0.057282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8327 %
Double Excitation Contribution : 8.1673 %
||T1||/||T2|| : 3.3532
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 | | 0.877465 |
| 3 1 | 2 2 | 7 | | -0.361167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.064349 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.089999 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097668 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.068632 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.092532 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099782 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.070313 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.067994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191659
Printed all double excitations greater than 0.057157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5768 %
Double Excitation Contribution : 7.4232 %
||T1||/||T2|| : 3.5315
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 | | -0.288890 |
| 1 3 | 2 1 | 14 | | 0.857204 |
| 1 3 | 3 1 | 15 | | -0.276623 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.056175 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.075560 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.085410 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.064585 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.087887 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.105200 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.059672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192434
Printed all double excitations greater than 0.054491
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= 0.354547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263686 7.175272
2 0.324831 8.839093
3 0.354542 9.647592
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 -106.742134430135820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7908 %
Double Excitation Contribution : 8.2092 %
||T1||/||T2|| : 3.3439
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 | | 0.864016 |
| 1 3 | 2 1 | 14 | | 0.335963 |
| 1 3 | 3 1 | 15 | | 0.199657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.061479 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.089401 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.092049 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.068816 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101939 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.109008 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059116 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.060025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191615
Printed all double excitations greater than 0.057303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8264 %
Double Excitation Contribution : 8.1736 %
||T1||/||T2|| : 3.3518
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 | | 0.877431 |
| 3 1 | 2 2 | 7 | | -0.361156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.064398 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090053 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097705 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.068679 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.092583 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099814 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.070347 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191652
Printed all double excitations greater than 0.057179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5718 %
Double Excitation Contribution : 7.4282 %
||T1||/||T2|| : 3.5302
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 | | 0.857186 |
| 1 3 | 3 1 | 15 | | -0.276603 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.056217 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.075604 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.085441 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.064623 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.087927 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.105222 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.059671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192429
Printed all double excitations greater than 0.054509
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= 0.324831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263731 7.176475
2 0.324893 8.840777
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.771784337308674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8735 %
Double Excitation Contribution : 8.1265 %
||T1||/||T2|| : 3.3623
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 | | 0.864420 |
| 1 3 | 2 1 | 14 | | 0.336114 |
| 1 3 | 3 1 | 15 | | 0.199700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.060799 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.088658 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.091548 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.068236 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101300 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.108563 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059166 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.059564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191701
Printed all double excitations greater than 0.057014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9157 %
Double Excitation Contribution : 8.0843 %
||T1||/||T2|| : 3.3719
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 | | 0.877900 |
| 3 1 | 2 2 | 7 | | -0.361230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.063654 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.089227 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097151 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.067999 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.091784 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099272 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.069867 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191745
Printed all double excitations greater than 0.056866
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263813 7.178705
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.832864351068395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0314 %
Double Excitation Contribution : 7.9686 %
||T1||/||T2|| : 3.3984
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 | | 0.865170 |
| 1 3 | 2 1 | 14 | | 0.336449 |
| 1 3 | 3 1 | 15 | | 0.199765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.059485 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.087210 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.090565 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.067127 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.100068 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.107694 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059266 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.058676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191866
Printed all double excitations greater than 0.056457
*******************************************************************************
--------------------------
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= 0.348249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2617163271 7.1216635304
2 0.3229277904 8.7873121772
3 0.3507702719 9.5449446373
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.834960586201262
@@ 3 2 -106.773749122869660
@@ 3 3 -106.745906641420092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1746 %
Double Excitation Contribution (+/-): 0.7858 % / 2.0396 %
||T1||/||T2|| : 5.8646
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 | | 0.877700 |
| 1 3 | 2 1 | 14 | | 0.366474 |
| 1 3 | 3 1 | 15 | | 0.197184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045572 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.046775 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048983 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.054108 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.040740 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9718 %
Double Excitation Contribution (+/-): 0.9871 % / 2.0411 %
||T1||/||T2|| : 5.6589
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 | | 0.891219 |
| 3 1 | 2 2 | 7 | | -0.388381 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.045602 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049544 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044883 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041606 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049646 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.035661 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041920 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4559 %
Double Excitation Contribution (+/-): 0.6833 % / 1.8608 %
||T1||/||T2|| : 6.1892
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 | | -0.321811 |
| 1 3 | 2 1 | 14 | | 0.859153 |
| 1 3 | 3 1 | 15 | | -0.292840 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.037679 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.043109 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.043489 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.049507 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.033531 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031901
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= 0.350770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261738 7.122240
2 0.322919 8.787065
3 0.350790 9.545469
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.745887379701983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1746 %
Double Excitation Contribution (+/-): 0.7858 % / 2.0396 %
||T1||/||T2|| : 5.8646
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 | | 0.877696 |
| 1 3 | 2 1 | 14 | | 0.366485 |
| 1 3 | 3 1 | 15 | | 0.197180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045571 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.046775 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048983 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.054107 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.040740 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9686 %
Double Excitation Contribution (+/-): 0.9882 % / 2.0432 %
||T1||/||T2|| : 5.6558
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 | | 0.891196 |
| 3 1 | 2 2 | 7 | | -0.388386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.045636 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049566 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044920 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041630 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049671 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.035683 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041952 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196945
Printed all double excitations greater than 0.034822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4559 %
Double Excitation Contribution (+/-): 0.6833 % / 1.8608 %
||T1||/||T2|| : 6.1892
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 | | -0.321825 |
| 1 3 | 2 1 | 14 | | 0.859147 |
| 1 3 | 3 1 | 15 | | -0.292844 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.037678 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.043109 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.043488 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.049506 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.033530 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031901
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= 0.322919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261732 7.122085
2 0.322963 8.788262
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.773714222994471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2029 %
Double Excitation Contribution (+/-): 0.7758 % / 2.0213 %
||T1||/||T2|| : 5.8950
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 | | 0.877825 |
| 1 3 | 2 1 | 14 | | 0.366539 |
| 1 3 | 3 1 | 15 | | 0.197204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045248 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.046554 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048693 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.053905 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.040504 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.039912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0041 %
Double Excitation Contribution (+/-): 0.9749 % / 2.0210 %
||T1||/||T2|| : 5.6902
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 | | 0.891406 |
| 3 1 | 2 2 | 7 | | -0.388367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.045242 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049295 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044536 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041359 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049407 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.035437 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034714 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041544 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034617
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261774 7.123220
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.834903385344802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2672 %
Double Excitation Contribution (+/-): 0.7531 % / 1.9797 %
||T1||/||T2|| : 5.9659
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 | | 0.878057 |
| 1 3 | 2 1 | 14 | | 0.366805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044512 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.046039 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048027 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.053441 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.039953 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.039094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.197248
Printed all double excitations greater than 0.033062
*******************************************************************************
--------------------------
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= 0.435320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3331055607 9.0642633955
2 0.3347259230 9.1083556955
3 0.4363374358 11.8733456100
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.763571352560135
@@ 4 2 -106.761950990300051
@@ 4 3 -106.660339477516871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1753 %
Double Excitation Contribution : 7.8247 %
||T1||/||T2|| : 3.4322
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 | | 0.623235 |
| 2 3 | 2 1 | 11 | | -0.251910 |
| 3 2 | 1 1 | 5 | | 0.623235 |
| 3 2 | 2 1 | 6 | | -0.251910 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068899 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076567 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062387 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066192 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062387 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066192 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.068899 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192016
Printed all double excitations greater than 0.055945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4136 %
Double Excitation Contribution : 7.5864 %
||T1||/||T2|| : 3.4902
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 | | 0.624696 |
| 2 3 | 2 1 | 11 | | -0.250699 |
| 3 2 | 1 1 | 5 | | -0.624696 |
| 3 2 | 2 1 | 6 | | 0.250699 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067847 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.076073 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062483 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.066292 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062483 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066292 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067847 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192264
Printed all double excitations greater than 0.055087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3703 %
Double Excitation Contribution : 7.6297 %
||T1||/||T2|| : 3.4795
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 | | 0.258980 |
| 2 3 | 2 1 | 11 | | 0.622351 |
| 3 2 | 1 1 | 5 | | 0.259002 |
| 3 2 | 2 1 | 6 | | 0.622405 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.073968 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.066140 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.063744 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.070357 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.066134 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.063739 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.070351 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.073963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192219
Printed all double excitations greater than 0.055244
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= 0.436337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333105 9.064258
2 0.334726 9.108354
3 0.436338 11.873356
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.660339113798429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1753 %
Double Excitation Contribution : 7.8247 %
||T1||/||T2|| : 3.4322
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 | | 0.623234 |
| 2 3 | 2 1 | 11 | | -0.251912 |
| 3 2 | 1 1 | 5 | | 0.623234 |
| 3 2 | 2 1 | 6 | | -0.251912 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068899 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076567 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062387 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066192 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062387 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066192 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.068899 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192016
Printed all double excitations greater than 0.055945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4136 %
Double Excitation Contribution : 7.5864 %
||T1||/||T2|| : 3.4902
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 | | 0.624696 |
| 2 3 | 2 1 | 11 | | -0.250699 |
| 3 2 | 1 1 | 5 | | -0.624696 |
| 3 2 | 2 1 | 6 | | 0.250699 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067847 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.076073 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062483 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.066292 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062483 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066292 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067847 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192264
Printed all double excitations greater than 0.055087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3703 %
Double Excitation Contribution : 7.6297 %
||T1||/||T2|| : 3.4795
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 | | 0.258983 |
| 2 3 | 2 1 | 11 | | 0.622350 |
| 3 2 | 1 1 | 5 | | 0.259005 |
| 3 2 | 2 1 | 6 | | 0.622404 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.073968 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.066139 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.063743 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.070357 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.066134 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.063739 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.070351 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.073963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192219
Printed all double excitations greater than 0.055244
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= 0.334726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333165 9.065886
2 0.334775 9.109683
Converged root to diff. -0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.761902223007581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3990 %
Double Excitation Contribution : 7.6010 %
||T1||/||T2|| : 3.4866
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 | | 0.624113 |
| 2 3 | 2 1 | 11 | | -0.251963 |
| 3 2 | 1 1 | 5 | | 0.624113 |
| 3 2 | 2 1 | 6 | | -0.251963 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067523 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.075612 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060839 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.065139 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060839 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065139 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067523 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192249
Printed all double excitations greater than 0.055140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6437 %
Double Excitation Contribution : 7.3563 %
||T1||/||T2|| : 3.5488
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 | | 0.625575 |
| 2 3 | 2 1 | 11 | | -0.250791 |
| 3 2 | 1 1 | 5 | | -0.625575 |
| 3 2 | 2 1 | 6 | | 0.250791 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.066422 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.075106 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060895 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.065215 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060895 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065215 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.066422 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192503
Printed all double excitations greater than 0.054245
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333169 9.065992
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.763507816805088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4032 %
Double Excitation Contribution : 7.5968 %
||T1||/||T2|| : 3.4876
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 | | 0.624110 |
| 2 3 | 2 1 | 11 | | -0.252000 |
| 3 2 | 1 1 | 5 | | 0.624110 |
| 3 2 | 2 1 | 6 | | -0.252000 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067502 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.075591 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060819 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.065121 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060819 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065121 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067502 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192253
Printed all double excitations greater than 0.055125
*******************************************************************************
--------------------------
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= 0.431857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3299748105 8.9790713470
2 0.3342186154 9.0945511543
3 0.4334258579 11.7941175462
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.766702102833307
@@ 4 2 -106.762458297872243
@@ 4 3 -106.663251055379064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5696 %
Double Excitation Contribution (+/-): 0.5491 % / 1.8812 %
||T1||/||T2|| : 6.3361
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 | | 0.630879 |
| 2 3 | 2 1 | 11 | | -0.275884 |
| 3 2 | 1 1 | 5 | | 0.630879 |
| 3 2 | 2 1 | 6 | | -0.275884 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034085 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038297 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032716 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032716 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034085 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4377 %
Double Excitation Contribution (+/-): 0.5851 % / 1.9772 %
||T1||/||T2|| : 6.1666
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 | | -0.640169 |
| 2 3 | 2 1 | 11 | | 0.259775 |
| 3 2 | 1 1 | 5 | | 0.640169 |
| 3 2 | 2 1 | 6 | | -0.259775 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035355 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039333 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033350 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033350 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035355 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4404 %
Double Excitation Contribution (+/-): 0.6620 % / 1.8975 %
||T1||/||T2|| : 6.1700
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 | | 0.285361 |
| 2 3 | 2 1 | 11 | | 0.627727 |
| 3 2 | 1 1 | 5 | | 0.285361 |
| 3 2 | 2 1 | 6 | | 0.627726 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.036507 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.032140 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | -0.032140 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.036507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197424
Printed all double excitations greater than 0.031997
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= 0.433426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329986 8.979386
2 0.334230 9.094867
3 0.433437 11.794426
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.663239702211627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5696 %
Double Excitation Contribution (+/-): 0.5491 % / 1.8812 %
||T1||/||T2|| : 6.3361
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 | | 0.630872 |
| 2 3 | 2 1 | 11 | | -0.275898 |
| 3 2 | 1 1 | 5 | | 0.630872 |
| 3 2 | 2 1 | 6 | | -0.275898 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034085 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038297 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032715 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032715 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034085 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4377 %
Double Excitation Contribution (+/-): 0.5851 % / 1.9772 %
||T1||/||T2|| : 6.1666
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 | | -0.640169 |
| 2 3 | 2 1 | 11 | | 0.259775 |
| 3 2 | 1 1 | 5 | | 0.640169 |
| 3 2 | 2 1 | 6 | | -0.259775 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035355 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039333 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033350 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033350 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035355 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4404 %
Double Excitation Contribution (+/-): 0.6621 % / 1.8976 %
||T1||/||T2|| : 6.1700
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 | | 0.285378 |
| 2 3 | 2 1 | 11 | | 0.627719 |
| 3 2 | 1 1 | 5 | | 0.285378 |
| 3 2 | 2 1 | 6 | | 0.627719 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.036507 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.032139 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | -0.032139 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.036507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197424
Printed all double excitations greater than 0.031998
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= 0.334230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329971 8.978980
2 0.334255 9.095529
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.762422376411806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6492 %
Double Excitation Contribution (+/-): 0.5292 % / 1.8216 %
||T1||/||T2|| : 6.4450
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 | | 0.631189 |
| 2 3 | 2 1 | 11 | | -0.275886 |
| 3 2 | 1 1 | 5 | | 0.631189 |
| 3 2 | 2 1 | 6 | | -0.275886 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033357 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037794 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032169 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032169 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033357 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5199 %
Double Excitation Contribution (+/-): 0.5635 % / 1.9166 %
||T1||/||T2|| : 6.2706
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 | | -0.640523 |
| 2 3 | 2 1 | 11 | | 0.259701 |
| 3 2 | 1 1 | 5 | | 0.640523 |
| 3 2 | 2 1 | 6 | | -0.259701 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034631 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038822 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032800 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032800 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034631 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.038822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031497
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329987 8.979413
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 -106.766689539419644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6528 %
Double Excitation Contribution (+/-): 0.5283 % / 1.8189 %
||T1||/||T2|| : 6.4501
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 | | 0.631183 |
| 2 3 | 2 1 | 11 | | -0.275927 |
| 3 2 | 1 1 | 5 | | 0.631183 |
| 3 2 | 2 1 | 6 | | -0.275927 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033329 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037771 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032145 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032145 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033329 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030641
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8871411515
Total MP2 energy: -107.0931014247
Total CC2 energy: -107.0966025161
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2165928 | 5.89379 | 47536.619 | 92.46 |
| ^1A1 | 2 | 0.3063731 | 8.33684 | 67241.116 | 93.45 |
| ^1A1 | 3 | 0.3065298 | 8.34110 | 67275.508 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2158281 | 5.87298 | 47368.803 | 96.94 |
| ^3A1 | 2 | 0.2989865 | 8.13584 | 65619.961 | 97.80 |
| ^3A1 | 3 | 0.3039873 | 8.27192 | 66717.508 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2349540 | 6.39342 | 51566.443 | 92.69 |
| ^1B1 | 2 | 0.2894953 | 7.87757 | 63536.883 | 92.59 |
| ^1B1 | 3 | 0.3256855 | 8.86235 | 71479.709 | 93.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2341846 | 6.37249 | 51397.583 | 97.44 |
| ^3B1 | 2 | 0.2882338 | 7.84324 | 63259.999 | 97.12 |
| ^3B1 | 3 | 0.3223755 | 8.77228 | 70753.254 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2349540 | 6.39342 | 51566.443 | 92.69 |
| ^1B2 | 2 | 0.2894953 | 7.87757 | 63536.883 | 92.59 |
| ^1B2 | 3 | 0.3256855 | 8.86235 | 71479.709 | 93.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2341846 | 6.37249 | 51397.583 | 97.44 |
| ^3B2 | 2 | 0.2882338 | 7.84324 | 63259.999 | 97.12 |
| ^3B2 | 3 | 0.3223755 | 8.77228 | 70753.254 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3063739 | 8.33686 | 67241.291 | 92.90 |
| ^1A2 | 2 | 0.3078387 | 8.37672 | 67562.787 | 93.19 |
| ^1A2 | 3 | 0.4110149 | 11.18429 | 90207.351 | 93.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3042117 | 8.27802 | 66766.739 | 97.65 |
| ^3A2 | 2 | 0.3072998 | 8.36205 | 67444.508 | 97.51 |
| ^3A2 | 3 | 0.4080892 | 11.10467 | 89565.215 | 97.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8800097435
2 ^1A1 -106.7902294477
3 ^1A1 -106.7900727440
1 ^3A1 -106.8807743672
2 ^3A1 -106.7976159731
3 ^3A1 -106.7926151794
1 ^1B1 -106.8616485121
2 ^1B1 -106.8071071758
3 ^1B1 -106.7709169930
1 ^3B1 -106.8624178962
2 ^3B1 -106.8083687501
3 ^3B1 -106.7742269697
1 ^1B2 -106.8616485121
2 ^1B2 -106.8071071758
3 ^1B2 -106.7709169930
1 ^3B2 -106.8624178962
2 ^3B2 -106.8083687501
3 ^3B2 -106.7742269697
1 ^1A2 -106.7902286465
2 ^1A2 -106.7887638028
3 ^1A2 -106.6855875797
1 ^3A2 -106.7923908657
2 ^3A2 -106.7893027220
3 ^3A2 -106.6885133641
Total SCF energy: -106.8871411515
Total RSTAR energy: -107.0966025161
Total CCSD energy: -107.0933572861
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2558959 | 6.96328 | 56162.663 | 95.49 |
| ^1A1 | 2 | 0.3318148 | 9.02914 | 72824.936 | 95.55 |
| ^1A1 | 3 | 0.3433709 | 9.34360 | 75361.200 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2540897 | 6.91413 | 55766.252 | 98.36 |
| ^3A1 | 2 | 0.3204144 | 8.71892 | 70322.832 | 98.74 |
| ^3A1 | 3 | 0.3398330 | 9.24733 | 74584.731 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2637120 | 7.17597 | 57878.092 | 95.27 |
| ^1B1 | 2 | 0.3257375 | 8.86377 | 71491.126 | 95.53 |
| ^1B1 | 3 | 0.3524532 | 9.59074 | 77354.538 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2606554 | 7.09280 | 57207.255 | 98.49 |
| ^3B1 | 2 | 0.3232012 | 8.79475 | 70934.464 | 98.47 |
| ^3B1 | 3 | 0.3482487 | 9.47633 | 76431.750 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2637120 | 7.17597 | 57878.092 | 95.27 |
| ^1B2 | 2 | 0.3257375 | 8.86377 | 71491.126 | 95.53 |
| ^1B2 | 3 | 0.3524532 | 9.59074 | 77354.538 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2606554 | 7.09280 | 57207.255 | 98.49 |
| ^3B2 | 2 | 0.3232012 | 8.79475 | 70934.464 | 98.47 |
| ^3B2 | 3 | 0.3482487 | 9.47633 | 76431.750 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3318149 | 9.02914 | 72824.961 | 95.25 |
| ^1A2 | 2 | 0.3332761 | 9.06890 | 73145.646 | 95.53 |
| ^1A2 | 3 | 0.4353203 | 11.84567 | 95541.771 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3277832 | 8.91944 | 71940.105 | 98.63 |
| ^3A2 | 2 | 0.3326002 | 9.05051 | 72997.310 | 98.54 |
| ^3A2 | 3 | 0.4318567 | 11.75142 | 94781.591 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8374613645
2 ^1A1 -106.7615424594
3 ^1A1 -106.7499863887
1 ^3A1 -106.8392675431
2 ^3A1 -106.7729428839
3 ^3A1 -106.7535242443
1 ^1B1 -106.8296452915
2 ^1B1 -106.7676197458
3 ^1B1 -106.7409040758
1 ^3B1 -106.8327018503
2 ^3B1 -106.7701560854
3 ^3B1 -106.7451086040
1 ^1B2 -106.8296452915
2 ^1B2 -106.7676197458
3 ^1B2 -106.7409040758
1 ^3B2 -106.8327018503
2 ^3B2 -106.7701560854
3 ^3B2 -106.7451086040
1 ^1A2 -106.7615423447
2 ^1A2 -106.7600811985
3 ^1A2 -106.6580369439
1 ^3A2 -106.7655740465
2 ^3A2 -106.7607570642
3 ^3A2 -106.6615005778
Total SCF energy: -106.8871411515
Total RSTAR energy: -107.0933572861
Total CC3 energy: -107.0966769133
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2534383 | 6.89641 | 55623.279 | 91.55 |
| ^1A1 | 2 | 0.3331672 | 9.06594 | 73121.756 | 92.96 |
| ^1A1 | 3 | 0.3432741 | 9.34096 | 75339.954 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2520357 | 6.85824 | 55315.436 | 96.56 |
| ^3A1 | 2 | 0.3235047 | 8.80301 | 71001.077 | 97.85 |
| ^3A1 | 3 | 0.3404561 | 9.26428 | 74721.481 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2638126 | 7.17870 | 57900.164 | 92.03 |
| ^1B1 | 2 | 0.3248926 | 8.84078 | 71305.678 | 91.92 |
| ^1B1 | 3 | 0.3545425 | 9.64759 | 77813.080 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2617735 | 7.12322 | 57452.648 | 97.27 |
| ^3B1 | 2 | 0.3229627 | 8.78826 | 70882.117 | 97.00 |
| ^3B1 | 3 | 0.3507895 | 9.54547 | 76989.403 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2638126 | 7.17870 | 57900.164 | 92.03 |
| ^1B2 | 2 | 0.3248926 | 8.84078 | 71305.678 | 91.92 |
| ^1B2 | 3 | 0.3545425 | 9.64759 | 77813.080 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2617735 | 7.12322 | 57452.648 | 97.27 |
| ^3B2 | 2 | 0.3229627 | 8.78826 | 70882.117 | 97.00 |
| ^3B2 | 3 | 0.3507895 | 9.54547 | 76989.403 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3331691 | 9.06599 | 73122.164 | 92.40 |
| ^1A2 | 2 | 0.3347747 | 9.10968 | 73474.551 | 92.64 |
| ^1A2 | 3 | 0.4363378 | 11.87336 | 95765.077 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3299874 | 8.97941 | 72423.857 | 97.65 |
| ^3A2 | 2 | 0.3342545 | 9.09553 | 73360.391 | 97.52 |
| ^3A2 | 3 | 0.4334372 | 11.79443 | 95128.471 | 97.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8432386033
2 ^1A1 -106.7635096761
3 ^1A1 -106.7534028211
1 ^3A1 -106.8446412421
2 ^3A1 -106.7731721999
3 ^3A1 -106.7562207933
1 ^1B1 -106.8328643511
2 ^1B1 -106.7717843373
3 ^1B1 -106.7421344301
1 ^3B1 -106.8349033853
2 ^3B1 -106.7737142230
3 ^3B1 -106.7458873797
1 ^1B2 -106.8328643511
2 ^1B2 -106.7717843373
3 ^1B2 -106.7421344301
1 ^3B2 -106.8349033853
2 ^3B2 -106.7737142230
3 ^3B2 -106.7458873797
1 ^1A2 -106.7635078168
2 ^1A2 -106.7619022230
3 ^1A2 -106.6603391138
1 ^3A2 -106.7666895394
2 ^3A2 -106.7624223764
3 ^3A2 -106.6632397022
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 557.772 92.729
Date and time (Linux) : Wed Oct 9 16:46:58 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 18 seconds
Total wall time used in DALTON: 1 minute 33 seconds
Date and time (Linux) : Wed Oct 9 16:46:58 2019
Host name : nazare077.cluster
Reference in New Issue Copy Permalink