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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-31.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:20:38 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.100
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/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
----------------------------
3 : 0.00000000 0.00000000 -0.38937234 Isotope 1
1 : 0.00000000 0.00000000 2.71062766 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
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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]
H 1 1.0000 7 5 [4s1p|2s1p]
----------------------------------------------------------------------
total: 2 4.0000 34 20
----------------------------------------------------------------------
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 -0.3893723446
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7106276554
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.371477 0.000000 1.000000 0.000000
IC 2.371477 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213107.26 MHz ( 7.108493 cm-1)
@ Nuclear repulsion energy : 0.967741935484 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
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 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
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 1.54251062 3.92067068 13.07794967
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 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: 4 1 1 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
-2.482649 -0.579802 -0.170265 -0.071283
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:20:38 2019
Host name : nazare086.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 4
@ 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 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 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 -7.93786239266 5.79D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.967257
@ MULPOP Li 0.63; H -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97987002228 1.50D-01 -4.20D-02 2 0 0 0
Virial theorem: -V/T = 1.996096
@ MULPOP Li 0.33; H -0.33;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.98346829869 2.54D-02 -3.60D-03 2 0 0 0
Virial theorem: -V/T = 2.002316
@ MULPOP Li 0.18; H -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.98365900635 3.55D-03 -1.91D-04 2 0 0 0
Virial theorem: -V/T = 2.002898
@ MULPOP Li 0.14; H -0.14;
-----------------------------------------------------------------------------
@ 5 -7.98366506687 9.48D-04 -6.06D-06 2 0 0 0
Virial theorem: -V/T = 2.002842
@ MULPOP Li 0.13; H -0.13;
-----------------------------------------------------------------------------
@ 6 -7.98366571193 2.00D-04 -6.45D-07 2 0 0 0
Virial theorem: -V/T = 2.002826
@ MULPOP Li 0.13; H -0.13;
-----------------------------------------------------------------------------
@ 7 -7.98366573611 1.27D-05 -2.42D-08 2 0 0 0
Virial theorem: -V/T = 2.002820
@ MULPOP Li 0.13; H -0.13;
-----------------------------------------------------------------------------
@ 8 -7.98366573616 1.54D-06 -5.55D-11 2 0 0 0
Virial theorem: -V/T = 2.002820
@ MULPOP Li 0.13; H -0.13;
-----------------------------------------------------------------------------
@ 9 -7.98366573616 2.96D-07 -9.52D-13 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.983665736163 2.96D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.45367902 -0.29788712 0.00089594 0.10080494 0.14983161
0.28120685 0.36587018 0.56954742 0.73054970 0.92156364
2.01040644
2 B1 0.04236728 0.17766697 0.36306421 1.77915440
3 B2 0.04236728 0.17766697 0.36306421 1.77915440
4 A2 0.36587018
E(LUMO) : 0.00089594 au (symmetry 1)
- E(HOMO) : -0.29788712 au (symmetry 1)
------------------------------------------
gap : 0.29878306 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.983665736163
@ Nuclear repulsion: 0.967741935484
@ Electronic energy: -8.951407671647
@ Final gradient norm: 0.000000295646
Date and time (Linux) : Wed Oct 9 17:20:38 2019
Host name : nazare086.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 0.9991 -0.0249 0.1290 -0.0135 -0.4131 -0.2841 -0.0000
2 Li :s -0.0003 0.2987 0.0672 0.0384 -1.3431 -0.8565 -0.0000
3 Li :s -0.0041 0.1166 -0.8116 0.6802 1.6572 0.4387 -0.0000
4 Li :pz -0.0134 0.2675 0.2069 -0.3448 0.7415 -0.8421 -0.0000
5 Li :pz 0.0027 0.0127 0.4906 1.1206 -0.2790 0.2702 0.0000
6 Li :dxx -0.0003 -0.0195 0.0044 -0.0100 -0.0604 -0.2078 -0.5000
7 Li :dyy -0.0003 -0.0195 0.0044 -0.0100 -0.0604 -0.2078 0.5000
8 Li :dzz -0.0043 0.0272 -0.0249 0.0328 -0.0770 0.3054 0.0000
9 H :s 0.0056 0.6648 0.1176 -0.1645 0.0329 0.1700 -0.0000
10 H :s 0.0093 -0.0735 0.0314 -0.5136 -0.3176 0.4710 0.0000
11 H :pz -0.0015 -0.0120 -0.0001 0.0066 0.0083 0.0115 -0.0000
Orbital 8 9 10 11
1 Li :s -0.8577 0.7240 -0.0226 0.7173
2 Li :s -2.1504 3.3859 -0.4766 2.0543
3 Li :s -0.1137 0.4340 0.2316 0.0083
4 Li :pz -2.2053 -0.3796 -0.2142 1.3197
5 Li :pz -0.0456 0.0318 0.2855 -0.1070
6 Li :dxx 0.4793 -0.9846 0.2353 -0.4130
7 Li :dyy 0.4793 -0.9846 0.2353 -0.4130
8 Li :dzz -0.8600 -1.2228 -0.0993 0.1509
9 H :s -0.1389 0.3102 2.4229 0.1009
10 H :s 3.5787 0.2171 -2.4254 -1.8760
11 H :pz -0.0166 -0.0315 -0.0288 1.1761
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0847 -1.2689 0.1568 -0.1876
2 Li :px 0.9429 0.8684 -0.0554 0.0495
3 Li :dxz -0.0533 0.1217 0.9920 -0.2941
4 H :px 0.0073 -0.0105 -0.0013 1.0537
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0847 -1.2689 0.1568 -0.1876
2 Li :py 0.9429 0.8684 -0.0554 0.0495
3 Li :dyz -0.0533 0.1217 0.9920 -0.2941
4 H :py 0.0073 -0.0105 -0.0013 1.0537
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:20:38 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -8.0075920836689871
Iter. 1: Coupled cluster CC2 energy : -8.0075898073659069
Iter. 2: Coupled cluster CC2 energy : -8.0077339907923530
Iter. 3: Coupled cluster CC2 energy : -8.0077499620862529
Iter. 4: Coupled cluster CC2 energy : -8.0077464586435774
Iter. 5: Coupled cluster CC2 energy : -8.0077467961546471
Iter. 6: Coupled cluster CC2 energy : -8.0077468374771996
Iter. 7: Coupled cluster CC2 energy : -8.0077468323503265
CC2 energy converged to within 0.10D-07 is -8.007746832350
Final 2-norm of the CC vector function: 1.51475770D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9836657362
Total MP2 energy: -8.0075920837
Total CC2 energy: -8.0077468324
+--------------------------------------------+
! 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: 264
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1353276782 3.6824534463
2 0.2468151053 6.7161806589
3 0.2798498435 7.6151016131
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.872419154130847
@@ 1 2 -7.760931727059353
@@ 1 3 -7.727896988830710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8486 %
Double Excitation Contribution : 4.1514 %
||T1||/||T2|| : 4.8050
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 | 10 | | 0.942021 |
| 1 1 | 3 2 | 12 | | 0.229146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.102519 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.128043 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078952 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.064139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2681 %
Double Excitation Contribution : 2.7319 %
||T1||/||T2|| : 5.9669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.967082 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.052750 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118715 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.041309 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.049737 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.055439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197249
Printed all double excitations greater than 0.033057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5391 %
Double Excitation Contribution : 4.4609 %
||T1||/||T2|| : 4.6279
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 | 10 | | -0.245553 |
| 1 1 | 3 2 | 12 | | 0.934006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.114254 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.122685 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.083220 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.069586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195488
Printed all double excitations greater than 0.042242
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1146333259 3.1193314746
2 0.2121352301 5.7724932513
3 0.2801888049 7.6243252216
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.893113506441372
@@ 1 2 -7.795611602229235
@@ 1 3 -7.727558027444891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4880 %
Double Excitation Contribution (+/-): 0.0013 % / 0.5107 %
||T1||/||T2|| : 13.9395
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 | 10 | | 0.898504 |
| 1 1 | 2 2 | 11 | | -0.339890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.042370 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037584 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.033107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3834 %
Double Excitation Contribution (+/-): 0.0007 % / 0.6159 %
||T1||/||T2|| : 12.6961
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 | 10 | | 0.316686 |
| 1 1 | 2 2 | 11 | | 0.889818 |
| 1 1 | 3 2 | 12 | | 0.258321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.058796 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.020293 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.021424 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.032883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9706 %
Double Excitation Contribution (+/-): 0.0013 % / 1.0281 %
||T1||/||T2|| : 9.8052
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 | 10 | | -0.255983 |
| 1 1 | 3 2 | 12 | | 0.942909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038654 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.041569 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.058309 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042651 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.034714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020292
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725240446 4.6946180627
2 0.2777543996 7.5580816829
3 0.4444331108 12.0936401325
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.835222787764219
@@ 2 2 -7.729992432773716
@@ 2 3 -7.563313721590728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1653 %
Double Excitation Contribution : 4.8347 %
||T1||/||T2|| : 4.4366
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 | 5 | | 0.914120 |
| 2 1 | 2 2 | 6 | | -0.336043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.104887 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.127622 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.087810 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.068018 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.049779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6920 %
Double Excitation Contribution : 4.3080 %
||T1||/||T2|| : 4.7130
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 | 5 | | 0.339922 |
| 2 1 | 2 2 | 6 | | 0.915620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.066169 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.092618 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.101939 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.098808 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.195645
Printed all double excitations greater than 0.041511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5247 %
Double Excitation Contribution : 3.4753 %
||T1||/||T2|| : 5.2701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.980006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.055700 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.047230 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.066400 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.086916 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.084769 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.196494
Printed all double excitations greater than 0.037284
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1565288624 4.2593670144
2 0.2691080505 7.3228025554
3 0.3991759689 10.8621306572
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.851217969962838
@@ 2 2 -7.738638781876453
@@ 2 3 -7.608570863448090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3744 %
Double Excitation Contribution (+/-): 0.0011 % / 0.6245 %
||T1||/||T2|| : 12.6030
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 | 5 | | 0.879522 |
| 2 1 | 2 2 | 6 | | -0.430972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.033365 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.048034 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031045 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.031158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1299 %
Double Excitation Contribution (+/-): 0.0011 % / 0.8690 %
||T1||/||T2|| : 10.6739
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 | 5 | | 0.453225 |
| 2 1 | 2 2 | 6 | | 0.868222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027203 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.038299 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.021545 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019209 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.035744 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.046555 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.031978 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3411 %
Double Excitation Contribution (+/-): 0.0008 % / 0.6580 %
||T1||/||T2|| : 12.2792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.234662 |
| 2 1 | 3 2 | 7 | | -0.964312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021805 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019241 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.037142 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.041609 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031358 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016234
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725240446 4.6946180627
2 0.2777543996 7.5580816829
3 0.4444331108 12.0936401325
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.835222787764219
@@ 3 2 -7.729992432773716
@@ 3 3 -7.563313721590728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1653 %
Double Excitation Contribution : 4.8347 %
||T1||/||T2|| : 4.4366
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 | 5 | | 0.914120 |
| 3 1 | 2 2 | 6 | | -0.336043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.104887 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.127622 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.087810 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.068018 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.049779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6920 %
Double Excitation Contribution : 4.3080 %
||T1||/||T2|| : 4.7130
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 | 5 | | 0.339922 |
| 3 1 | 2 2 | 6 | | 0.915620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.066169 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.092618 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.101939 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.098808 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.195645
Printed all double excitations greater than 0.041511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5247 %
Double Excitation Contribution : 3.4753 %
||T1||/||T2|| : 5.2701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.980006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.055700 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.047230 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.066400 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.086916 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.084769 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.196494
Printed all double excitations greater than 0.037284
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1565288624 4.2593670144
2 0.2691080505 7.3228025554
3 0.3991759689 10.8621306572
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.851217969962839
@@ 3 2 -7.738638781876455
@@ 3 3 -7.608570863448089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3744 %
Double Excitation Contribution (+/-): 0.0011 % / 0.6245 %
||T1||/||T2|| : 12.6030
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 | 5 | | 0.879522 |
| 3 1 | 2 2 | 6 | | -0.430972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.033365 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.048034 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031045 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.031158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1299 %
Double Excitation Contribution (+/-): 0.0011 % / 0.8690 %
||T1||/||T2|| : 10.6739
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 | 5 | | 0.453225 |
| 3 1 | 2 2 | 6 | | 0.868222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027203 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.038299 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.021545 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019209 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.035744 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.046555 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.031978 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3411 %
Double Excitation Contribution (+/-): 0.0008 % / 0.6580 %
||T1||/||T2|| : 12.2792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.234662 |
| 3 1 | 3 2 | 7 | | -0.964312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021805 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019241 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.037142 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.041609 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031358 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016234
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4315825676 11.7439590642
2 0.6812870107 18.5387626044
3 0.8158084892 22.1992782401
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.576164264791918
@@ 4 2 -7.326459821686616
@@ 4 3 -7.191938343196498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9409 %
Double Excitation Contribution : 5.0591 %
||T1||/||T2|| : 4.3320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.974375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.057399 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.045239 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.045239 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.051575 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.096429 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.108537 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.105316 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.194875
Printed all double excitations greater than 0.044985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2807 %
Double Excitation Contribution : 99.7193 %
||T1||/||T2|| : 0.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.052985 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.010597
Printed all double excitations greater than 0.199719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707103 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no.139
Start vector guessed from diagonal
... selected element no.147
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4311048670 11.7309601694
2 0.6805087936 18.5175862413
3 0.8158086987 22.1992839421
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.576641965397374
@@ 4 2 -7.327238038736184
@@ 4 3 -7.191938133651412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3103 %
Double Excitation Contribution (+/-): 0.0007 % / 0.6890 %
||T1||/||T2|| : 11.9997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.996545 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.038782 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.048995 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.040100 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0002 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9998 %
||T1||/||T2|| : 0.0014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.001389 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000278
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -8.0077468323503265
Iter. 1: Coupled cluster CCSD energy : -8.0134260059058970
Iter. 2: Coupled cluster CCSD energy : -8.0158016462820658
Iter. 3: Coupled cluster CCSD energy : -8.0159653709090772
Iter. 4: Coupled cluster CCSD energy : -8.0160563061878864
Iter. 5: Coupled cluster CCSD energy : -8.0160459646282689
Iter. 6: Coupled cluster CCSD energy : -8.0160457210300962
Iter. 7: Coupled cluster CCSD energy : -8.0160486361026546
Iter. 8: Coupled cluster CCSD energy : -8.0160492749128327
Iter. 9: Coupled cluster CCSD energy : -8.0160492170856532
Iter. 10: Coupled cluster CCSD energy : -8.0160491983777291
Iter. 11: Coupled cluster CCSD energy : -8.0160492033752693
CCSD energy converged to within 0.10D-07 is -8.016049203375
Final 2-norm of the CC vector function: 4.83973470D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9836657362
Total RSTAR energy: -8.0077468324
Total CCSD energy: -8.0160492034
+--------------------------------------------+
! 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: 264
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 0.1257727937 3.4224518125
2 0.2374527707 6.4614185752
3 0.2726509404 7.4192094951
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.890276409677920
@@ 1 2 -7.778596432675039
@@ 1 3 -7.743398262949905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3267 %
Double Excitation Contribution : 9.6733 %
||T1||/||T2|| : 3.0558
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 | 10 | | 0.910584 |
| 1 1 | 3 2 | 12 | | 0.228575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.126792 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188078 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.143797 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190081
Printed all double excitations greater than 0.062204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6781 %
Double Excitation Contribution : 7.3219 %
||T1||/||T2|| : 3.5578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.938136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096129 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.174324 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105850 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192539
Printed all double excitations greater than 0.054118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9684 %
Double Excitation Contribution : 9.0316 %
||T1||/||T2|| : 3.1737
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 | 10 | | -0.254410 |
| 1 1 | 3 2 | 12 | | 0.905062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.131694 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.168409 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.140458 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.190755
Printed all double excitations greater than 0.060105
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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 0.1115881490 3.0364679959
2 0.2093741933 5.6973616172
3 0.2722923037 7.4094504941
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.904461054367115
@@ 1 2 -7.806675010087369
@@ 1 3 -7.743756899648130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6996 %
Double Excitation Contribution (+/-): 0.0018 % / 1.2986 %
||T1||/||T2|| : 8.7120
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 | 10 | | 0.906485 |
| 1 1 | 2 2 | 11 | | -0.309567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062233 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059391 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5025 %
Double Excitation Contribution (+/-): 0.0007 % / 1.4968 %
||T1||/||T2|| : 8.1104
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 | 10 | | 0.257608 |
| 1 1 | 2 2 | 11 | | 0.905005 |
| 1 1 | 3 2 | 12 | | 0.255546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.083338 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.028786 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024795 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043011 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5897 %
Double Excitation Contribution (+/-): 0.0017 % / 2.4086 %
||T1||/||T2|| : 6.3630
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 | 10 | | -0.265398 |
| 1 1 | 3 2 | 12 | | 0.931972 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041349 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.061909 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.086072 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.071623 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197575
Printed all double excitations greater than 0.031050
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1629471054 4.4340162908
2 0.2686102510 7.3092567417
3 0.4337243361 11.8022395517
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.853102097978918
@@ 2 2 -7.747438952412400
@@ 2 3 -7.582324867243971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8182 %
Double Excitation Contribution : 10.1818 %
||T1||/||T2|| : 2.9701
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 | 5 | | 0.879528 |
| 2 1 | 2 2 | 6 | | -0.347441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129032 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.171827 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137131 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129680 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067138 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189545
Printed all double excitations greater than 0.063818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4404 %
Double Excitation Contribution : 9.5596 %
||T1||/||T2|| : 3.0758
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 | 5 | | 0.360604 |
| 2 1 | 2 2 | 6 | | 0.878024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076965 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129443 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155047 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154225 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190200
Printed all double excitations greater than 0.061837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6853 %
Double Excitation Contribution : 9.3147 %
||T1||/||T2|| : 3.1202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.947866 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119006 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165115 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160536 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.190458
Printed all double excitations greater than 0.061040
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1502044823 4.0872718772
2 0.2617825176 7.1234646666
3 0.3924892983 10.6801770951
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.865844721102095
@@ 2 2 -7.754266685747791
@@ 2 3 -7.623559905047792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0705 %
Double Excitation Contribution (+/-): 0.0015 % / 1.9279 %
||T1||/||T2|| : 7.1294
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 | 5 | | 0.875053 |
| 2 1 | 2 2 | 6 | | -0.429840 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055025 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075879 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058688 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059481 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030503 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198061
Printed all double excitations greater than 0.027781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7699 %
Double Excitation Contribution (+/-): 0.0015 % / 2.2286 %
||T1||/||T2|| : 6.6213
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 | 5 | | 0.448972 |
| 2 1 | 2 2 | 6 | | 0.865452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031675 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046235 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031928 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035322 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057410 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076415 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061432 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0121 %
Double Excitation Contribution (+/-): 0.0010 % / 1.9869 %
||T1||/||T2|| : 7.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.204864 |
| 2 1 | 3 2 | 7 | | -0.965203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030973 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029904 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064717 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074550 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058294 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028199
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1629471054 4.4340162908
2 0.2686102510 7.3092567417
3 0.4337243361 11.8022395517
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.853102097978919
@@ 3 2 -7.747438952412401
@@ 3 3 -7.582324867243972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8182 %
Double Excitation Contribution : 10.1818 %
||T1||/||T2|| : 2.9701
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 | 5 | | 0.879528 |
| 3 1 | 2 2 | 6 | | -0.347441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129032 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.171827 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137131 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129680 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067138 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189545
Printed all double excitations greater than 0.063818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4404 %
Double Excitation Contribution : 9.5596 %
||T1||/||T2|| : 3.0758
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 | 5 | | 0.360604 |
| 3 1 | 2 2 | 6 | | 0.878024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076965 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129443 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155047 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154225 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190200
Printed all double excitations greater than 0.061837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6853 %
Double Excitation Contribution : 9.3147 %
||T1||/||T2|| : 3.1202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.947866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119006 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165115 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160536 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.190458
Printed all double excitations greater than 0.061040
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1502044823 4.0872718772
2 0.2617825176 7.1234646666
3 0.3924892983 10.6801770951
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.865844721102096
@@ 3 2 -7.754266685747792
@@ 3 3 -7.623559905047792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0705 %
Double Excitation Contribution (+/-): 0.0015 % / 1.9279 %
||T1||/||T2|| : 7.1294
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 | 5 | | 0.875053 |
| 3 1 | 2 2 | 6 | | -0.429840 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055025 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075879 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058688 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059481 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030503 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198061
Printed all double excitations greater than 0.027781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7699 %
Double Excitation Contribution (+/-): 0.0015 % / 2.2286 %
||T1||/||T2|| : 6.6213
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 | 5 | | 0.448972 |
| 3 1 | 2 2 | 6 | | 0.865452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031675 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046235 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031928 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035322 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057410 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076415 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061432 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0121 %
Double Excitation Contribution (+/-): 0.0010 % / 1.9869 %
||T1||/||T2|| : 7.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.204864 |
| 3 1 | 3 2 | 7 | | -0.965203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030973 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029904 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064717 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074550 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058294 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028199
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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 0.4198024083 11.4234046248
2 0.5798203367 15.7777139540
3 0.6734507558 18.3255272620
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.596246795063799
@@ 4 2 -7.436228866699914
@@ 4 3 -7.342598447597111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0283 %
Double Excitation Contribution : 10.9717 %
||T1||/||T2|| : 2.8486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.943547 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128262 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167189 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147423 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.188710
Printed all double excitations greater than 0.066247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5813 %
Double Excitation Contribution : 99.4187 %
||T1||/||T2|| : 0.0765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.076244 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.618134 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.417575 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265065 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.417575 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.015249
Printed all double excitations greater than 0.199418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630502 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.303230 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630502 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.303230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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 0.4203540078 11.4384144105
2 0.5661812286 15.4065749446
3 0.6783658035 18.4592725140
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.595695195572590
@@ 4 2 -7.449867974749305
@@ 4 3 -7.337683399874373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6452 %
Double Excitation Contribution (+/-): 0.0009 % / 2.3539 %
||T1||/||T2|| : 6.4395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068105 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088105 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076667 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0029 % / 99.9971 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.617575 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.423582 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282284 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.423581 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.200339 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1421 %
Double Excitation Contribution (+/-): 0.0013 % / 99.8566 %
||T1||/||T2|| : 0.0377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.037694 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.628697 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.300423 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.628723 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.300386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.007539
Printed all double excitations greater than 0.199858
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -8.0160492033752693
Iter. 1: Coupled cluster CC3 energy : -8.0160604827542556
Iter. 2: Coupled cluster CC3 energy : -8.0160626199098903
Iter. 3: Coupled cluster CC3 energy : -8.0160635789456176
Iter. 4: Coupled cluster CC3 energy : -8.0160640255197144
Iter. 5: Coupled cluster CC3 energy : -8.0160640931846832
Iter. 6: Coupled cluster CC3 energy : -8.0160640654737172
Iter. 7: Coupled cluster CC3 energy : -8.0160640642627836
CC3 energy converged to within 0.10D-07 is -8.016064064263
Final 2-norm of the CC vector function: 3.69771266D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9836657362
Total RSTAR energy: -8.0160492034
Total CC3 energy: -8.0160640643
+--------------------------------------------+
! 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: 264
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= 0.272651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1256860785 3.4200921719
2 0.2374387667 6.4610375081
3 0.2726053036 7.4179676533
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.890377985764654
@@ 1 2 -7.778625297524117
@@ 1 3 -7.743458760687151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2853 %
Double Excitation Contribution : 9.7147 %
||T1||/||T2|| : 3.0486
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 | 10 | | 0.910294 |
| 1 1 | 3 2 | 12 | | 0.228683 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.127161 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188525 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.144049 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190037
Printed all double excitations greater than 0.062337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6616 %
Double Excitation Contribution : 7.3384 %
||T1||/||T2|| : 3.5534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.938056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096324 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.174569 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105988 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192522
Printed all double excitations greater than 0.054179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9373 %
Double Excitation Contribution : 9.0627 %
||T1||/||T2|| : 3.1677
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 | 10 | | -0.254643 |
| 1 1 | 3 2 | 12 | | 0.904932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.132037 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.168752 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.140706 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.190722
Printed all double excitations greater than 0.060208
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= 0.272605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125686 3.420092
2 0.237439 6.461038
3 0.272605 7.417968
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 -7.743458760054637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2853 %
Double Excitation Contribution : 9.7147 %
||T1||/||T2|| : 3.0486
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 | 10 | | 0.910294 |
| 1 1 | 3 2 | 12 | | 0.228683 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.127161 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188525 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.144049 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190037
Printed all double excitations greater than 0.062337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6616 %
Double Excitation Contribution : 7.3384 %
||T1||/||T2|| : 3.5534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.938056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096324 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.174569 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105988 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192522
Printed all double excitations greater than 0.054179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9373 %
Double Excitation Contribution : 9.0627 %
||T1||/||T2|| : 3.1677
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 | 10 | | -0.254643 |
| 1 1 | 3 2 | 12 | | 0.904932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.132037 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.168752 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.140706 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.190722
Printed all double excitations greater than 0.060208
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= 0.237439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125687 3.420110
2 0.237439 6.461038
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.778625288696006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2853 %
Double Excitation Contribution : 9.7147 %
||T1||/||T2|| : 3.0486
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 | 10 | | 0.910295 |
| 1 1 | 3 2 | 12 | | 0.228683 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.127161 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188525 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.144049 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190037
Printed all double excitations greater than 0.062337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6616 %
Double Excitation Contribution : 7.3384 %
||T1||/||T2|| : 3.5534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.938056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096324 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.174569 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105988 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192522
Printed all double excitations greater than 0.054179
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125689 3.420166
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.890375267995516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2853 %
Double Excitation Contribution : 9.7147 %
||T1||/||T2|| : 3.0486
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 | 10 | | 0.910295 |
| 1 1 | 3 2 | 12 | | 0.228683 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.127161 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188525 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.144049 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190037
Printed all double excitations greater than 0.062337
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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= 0.272292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1115885390 3.0364786082
2 0.2093789840 5.6974919804
3 0.2722425972 7.4080979094
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.904475525260613
@@ 1 2 -7.806685080216325
@@ 1 3 -7.743821467112504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6948 %
Double Excitation Contribution (+/-): 0.0019 % / 1.3033 %
||T1||/||T2|| : 8.6959
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 | 10 | | 0.906500 |
| 1 1 | 2 2 | 11 | | -0.309425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062371 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059514 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4986 %
Double Excitation Contribution (+/-): 0.0008 % / 1.5006 %
||T1||/||T2|| : 8.0998
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 | 10 | | 0.257422 |
| 1 1 | 2 2 | 11 | | 0.904990 |
| 1 1 | 3 2 | 12 | | 0.255627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.083495 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.028838 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024793 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043023 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5792 %
Double Excitation Contribution (+/-): 0.0018 % / 2.4191 %
||T1||/||T2|| : 6.3488
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 | 10 | | -0.265477 |
| 1 1 | 3 2 | 12 | | 0.931850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041414 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.062124 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.086267 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.071779 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031118
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= 0.272243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111589 3.036479
2 0.209379 5.697492
3 0.272243 7.408098
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.743821467305985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6948 %
Double Excitation Contribution (+/-): 0.0019 % / 1.3033 %
||T1||/||T2|| : 8.6959
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 | 10 | | 0.906500 |
| 1 1 | 2 2 | 11 | | -0.309425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062371 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059514 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4986 %
Double Excitation Contribution (+/-): 0.0008 % / 1.5006 %
||T1||/||T2|| : 8.0998
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 | 10 | | 0.257422 |
| 1 1 | 2 2 | 11 | | 0.904990 |
| 1 1 | 3 2 | 12 | | 0.255627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.083495 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.028838 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024793 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043023 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5792 %
Double Excitation Contribution (+/-): 0.0018 % / 2.4191 %
||T1||/||T2|| : 6.3488
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 | 10 | | -0.265477 |
| 1 1 | 3 2 | 12 | | 0.931850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041414 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.062124 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.086267 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.071779 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031118
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= 0.209379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111588 3.036468
2 0.209379 5.697484
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.806685376472367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6948 %
Double Excitation Contribution (+/-): 0.0019 % / 1.3033 %
||T1||/||T2|| : 8.6959
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 | 10 | | 0.906500 |
| 1 1 | 2 2 | 11 | | -0.309425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062371 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059514 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4986 %
Double Excitation Contribution (+/-): 0.0008 % / 1.5006 %
||T1||/||T2|| : 8.0998
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 | 10 | | 0.257420 |
| 1 1 | 2 2 | 11 | | 0.904990 |
| 1 1 | 3 2 | 12 | | 0.255626 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.083494 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.028838 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024793 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043023 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024506
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111588 3.036451
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.904476533264354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6948 %
Double Excitation Contribution (+/-): 0.0019 % / 1.3033 %
||T1||/||T2|| : 8.6959
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 | 10 | | 0.906500 |
| 1 1 | 2 2 | 11 | | -0.309425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062371 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059514 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022849
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.433724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1628943836 4.4325816584
2 0.2685446733 7.3074722822
3 0.4336971360 11.8014993998
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.853169680638863
@@ 2 2 -7.747519390981468
@@ 2 3 -7.582366928212806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7861 %
Double Excitation Contribution : 10.2139 %
||T1||/||T2|| : 2.9649
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 | 5 | | 0.879227 |
| 2 1 | 2 2 | 6 | | -0.347737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129366 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172076 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137324 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129720 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067334 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189511
Printed all double excitations greater than 0.063918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4139 %
Double Excitation Contribution : 9.5861 %
||T1||/||T2|| : 3.0711
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 | 5 | | 0.360953 |
| 2 1 | 2 2 | 6 | | 0.877731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077144 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129734 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155281 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154377 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190172
Printed all double excitations greater than 0.061923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6605 %
Double Excitation Contribution : 9.3395 %
||T1||/||T2|| : 3.1156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.947750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119256 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165346 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160744 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.190432
Printed all double excitations greater than 0.061121
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= 0.433697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162894 4.432582
2 0.268545 7.307472
3 0.433697 11.801499
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.582366927956378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7861 %
Double Excitation Contribution : 10.2139 %
||T1||/||T2|| : 2.9649
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 | 5 | | 0.879227 |
| 2 1 | 2 2 | 6 | | -0.347737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129366 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172076 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137324 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129720 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067334 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189511
Printed all double excitations greater than 0.063918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4139 %
Double Excitation Contribution : 9.5861 %
||T1||/||T2|| : 3.0711
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 | 5 | | 0.360953 |
| 2 1 | 2 2 | 6 | | 0.877731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077144 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129734 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155281 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154377 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190172
Printed all double excitations greater than 0.061923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6605 %
Double Excitation Contribution : 9.3395 %
||T1||/||T2|| : 3.1156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.947750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119256 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165346 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160744 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.190432
Printed all double excitations greater than 0.061121
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= 0.268545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162897 4.432651
2 0.268547 7.307547
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.747516652875627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7861 %
Double Excitation Contribution : 10.2139 %
||T1||/||T2|| : 2.9649
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 | 5 | | 0.879232 |
| 2 1 | 2 2 | 6 | | -0.347724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129367 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172077 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137325 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129721 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067332 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189511
Printed all double excitations greater than 0.063918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4138 %
Double Excitation Contribution : 9.5862 %
||T1||/||T2|| : 3.0711
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 | 5 | | 0.360940 |
| 2 1 | 2 2 | 6 | | 0.877736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077141 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129735 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155282 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154378 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190172
Printed all double excitations greater than 0.061923
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162898 4.432692
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.853165618614784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7861 %
Double Excitation Contribution : 10.2139 %
||T1||/||T2|| : 2.9649
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 | 5 | | 0.879232 |
| 2 1 | 2 2 | 6 | | -0.347724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129367 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172077 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137325 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129721 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067332 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189511
Printed all double excitations greater than 0.063918
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.392489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1501795439 4.0865932694
2 0.2617427767 7.1223832600
3 0.3924602764 10.6793873672
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.865884520369497
@@ 2 2 -7.754321287598666
@@ 2 3 -7.623603787900850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0650 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9334 %
||T1||/||T2|| : 7.1189
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 | 5 | | 0.874906 |
| 2 1 | 2 2 | 6 | | -0.430077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030586 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7628 %
Double Excitation Contribution (+/-): 0.0015 % / 2.2357 %
||T1||/||T2|| : 6.6106
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 | 5 | | 0.449168 |
| 2 1 | 2 2 | 6 | | 0.865332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046350 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0041 %
Double Excitation Contribution (+/-): 0.0011 % / 1.9948 %
||T1||/||T2|| : 7.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.204675 |
| 2 1 | 3 2 | 7 | | -0.965209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031097 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029984 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064905 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074672 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058355 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028255
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= 0.392460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150180 4.086593
2 0.261743 7.122383
3 0.392460 10.679387
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.623603788005163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0650 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9334 %
||T1||/||T2|| : 7.1189
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 | 5 | | 0.874906 |
| 2 1 | 2 2 | 6 | | -0.430077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030586 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7628 %
Double Excitation Contribution (+/-): 0.0015 % / 2.2357 %
||T1||/||T2|| : 6.6106
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 | 5 | | 0.449168 |
| 2 1 | 2 2 | 6 | | 0.865332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046350 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0041 %
Double Excitation Contribution (+/-): 0.0011 % / 1.9948 %
||T1||/||T2|| : 7.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.204675 |
| 2 1 | 3 2 | 7 | | -0.965209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031097 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029984 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064905 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074672 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058355 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028255
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= 0.261743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150179 4.086586
2 0.261743 7.122380
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.754321411004184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0650 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9334 %
||T1||/||T2|| : 7.1189
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 | 5 | | 0.874909 |
| 2 1 | 2 2 | 6 | | -0.430071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030585 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7628 %
Double Excitation Contribution (+/-): 0.0015 % / 2.2357 %
||T1||/||T2|| : 6.6106
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 | 5 | | 0.449161 |
| 2 1 | 2 2 | 6 | | 0.865335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046349 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029914
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150176 4.086503
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.865887847158278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0644 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9340 %
||T1||/||T2|| : 7.1179
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 | 5 | | 0.874907 |
| 2 1 | 2 2 | 6 | | -0.430070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055165 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075992 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058774 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059500 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030587 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027825
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.433724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1628943836 4.4325816584
2 0.2685446733 7.3074722822
3 0.4336971360 11.8014993998
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.853169680638864
@@ 3 2 -7.747519390981469
@@ 3 3 -7.582366928212807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7861 %
Double Excitation Contribution : 10.2139 %
||T1||/||T2|| : 2.9649
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 | 5 | | 0.879227 |
| 3 1 | 2 2 | 6 | | -0.347737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129366 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172076 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137324 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129720 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067334 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189511
Printed all double excitations greater than 0.063918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4139 %
Double Excitation Contribution : 9.5861 %
||T1||/||T2|| : 3.0711
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 | 5 | | 0.360953 |
| 3 1 | 2 2 | 6 | | 0.877731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077144 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129734 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155281 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154377 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190172
Printed all double excitations greater than 0.061923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6605 %
Double Excitation Contribution : 9.3395 %
||T1||/||T2|| : 3.1156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.947750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119256 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165346 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160744 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.190432
Printed all double excitations greater than 0.061121
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= 0.433697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162894 4.432582
2 0.268545 7.307472
3 0.433697 11.801499
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.582366927956379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7861 %
Double Excitation Contribution : 10.2139 %
||T1||/||T2|| : 2.9649
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 | 5 | | 0.879227 |
| 3 1 | 2 2 | 6 | | -0.347737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129366 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172076 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137324 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129720 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067334 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189511
Printed all double excitations greater than 0.063918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4139 %
Double Excitation Contribution : 9.5861 %
||T1||/||T2|| : 3.0711
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 | 5 | | 0.360953 |
| 3 1 | 2 2 | 6 | | 0.877731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077144 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129734 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155281 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154377 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190172
Printed all double excitations greater than 0.061923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6605 %
Double Excitation Contribution : 9.3395 %
||T1||/||T2|| : 3.1156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.947750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119256 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165346 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160744 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.190432
Printed all double excitations greater than 0.061121
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= 0.268545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162897 4.432651
2 0.268547 7.307547
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.747516652875627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7861 %
Double Excitation Contribution : 10.2139 %
||T1||/||T2|| : 2.9649
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 | 5 | | 0.879232 |
| 3 1 | 2 2 | 6 | | -0.347724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129367 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172077 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137325 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129721 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067332 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189511
Printed all double excitations greater than 0.063918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4138 %
Double Excitation Contribution : 9.5862 %
||T1||/||T2|| : 3.0711
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 | 5 | | 0.360940 |
| 3 1 | 2 2 | 6 | | 0.877736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077141 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129735 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155282 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154378 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190172
Printed all double excitations greater than 0.061923
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162898 4.432692
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.853165618614783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7861 %
Double Excitation Contribution : 10.2139 %
||T1||/||T2|| : 2.9649
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 | 5 | | 0.879232 |
| 3 1 | 2 2 | 6 | | -0.347724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129367 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172077 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137325 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129721 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067332 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189511
Printed all double excitations greater than 0.063918
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.392489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1501795439 4.0865932694
2 0.2617427767 7.1223832600
3 0.3924602764 10.6793873672
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.865884520369497
@@ 3 2 -7.754321287598667
@@ 3 3 -7.623603787900850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0650 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9334 %
||T1||/||T2|| : 7.1189
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 | 5 | | 0.874906 |
| 3 1 | 2 2 | 6 | | -0.430077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030586 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7628 %
Double Excitation Contribution (+/-): 0.0015 % / 2.2357 %
||T1||/||T2|| : 6.6106
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 | 5 | | 0.449168 |
| 3 1 | 2 2 | 6 | | 0.865332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046350 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0041 %
Double Excitation Contribution (+/-): 0.0011 % / 1.9948 %
||T1||/||T2|| : 7.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.204675 |
| 3 1 | 3 2 | 7 | | -0.965209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031097 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029984 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064905 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074672 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058355 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028255
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= 0.392460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150180 4.086593
2 0.261743 7.122383
3 0.392460 10.679387
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.623603788005163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0650 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9334 %
||T1||/||T2|| : 7.1189
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 | 5 | | 0.874906 |
| 3 1 | 2 2 | 6 | | -0.430077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030586 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7628 %
Double Excitation Contribution (+/-): 0.0015 % / 2.2357 %
||T1||/||T2|| : 6.6106
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 | 5 | | 0.449168 |
| 3 1 | 2 2 | 6 | | 0.865332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046350 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0041 %
Double Excitation Contribution (+/-): 0.0011 % / 1.9948 %
||T1||/||T2|| : 7.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.204675 |
| 3 1 | 3 2 | 7 | | -0.965209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031097 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029984 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064905 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074672 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058355 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028255
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= 0.261743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150179 4.086586
2 0.261743 7.122380
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.754321411004184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0650 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9334 %
||T1||/||T2|| : 7.1189
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 | 5 | | 0.874909 |
| 3 1 | 2 2 | 6 | | -0.430071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030585 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7628 %
Double Excitation Contribution (+/-): 0.0015 % / 2.2357 %
||T1||/||T2|| : 6.6106
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 | 5 | | 0.449161 |
| 3 1 | 2 2 | 6 | | 0.865335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046349 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029914
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150176 4.086503
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.865887847158278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0644 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9340 %
||T1||/||T2|| : 7.1179
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 | 5 | | 0.874907 |
| 3 1 | 2 2 | 6 | | -0.430070 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055165 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075992 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058774 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059500 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030587 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027825
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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= 0.673451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4197570470 11.4221702798
2 0.5788971700 15.7525933101
3 0.6725438707 18.3008496642
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.596307017299679
@@ 4 2 -7.437166894293857
@@ 4 3 -7.343520193545006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9940 %
Double Excitation Contribution : 11.0060 %
||T1||/||T2|| : 2.8436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.943365 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128521 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167384 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147547 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.188673
Printed all double excitations greater than 0.066351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5865 %
Double Excitation Contribution : 99.4135 %
||T1||/||T2|| : 0.0768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.076580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.618644 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.417779 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.264292 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.417779 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.264292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.015316
Printed all double excitations greater than 0.199413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630955 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.302395 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630955 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.302395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.672544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419757 11.422171
2 0.578897 15.752600
3 0.672544 18.300856
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 -7.343519943786767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9940 %
Double Excitation Contribution : 11.0060 %
||T1||/||T2|| : 2.8436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.943365 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128521 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167384 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147547 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.188673
Printed all double excitations greater than 0.066351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5865 %
Double Excitation Contribution : 99.4135 %
||T1||/||T2|| : 0.0768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.076580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.618644 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.417779 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.264292 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.417779 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.264292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.015316
Printed all double excitations greater than 0.199413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630955 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.302395 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630955 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.302395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.578897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419758 11.422209
2 0.578923 15.753304
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.437140785280087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9942 %
Double Excitation Contribution : 11.0058 %
||T1||/||T2|| : 2.8436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.943366 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128523 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167386 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147549 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.188673
Printed all double excitations greater than 0.066350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5863 %
Double Excitation Contribution : 99.4137 %
||T1||/||T2|| : 0.0768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.076568 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.618645 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.417780 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.264293 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.417780 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.264293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.015314
Printed all double excitations greater than 0.199413
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419761 11.422270
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.596303366484639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9942 %
Double Excitation Contribution : 11.0058 %
||T1||/||T2|| : 2.8436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.943366 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128523 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167386 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147549 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.188673
Printed all double excitations greater than 0.066350
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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= 0.678366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4203340842 11.4378722619
2 0.5652115898 15.3801897289
3 0.6774664309 18.4347993417
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.595729980054224
@@ 4 2 -7.450852474502376
@@ 4 3 -7.338597633322806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6379 %
Double Excitation Contribution (+/-): 0.0009 % / 2.3612 %
||T1||/||T2|| : 6.4292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988119 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068277 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088241 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076794 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0028 % / 99.9972 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.617982 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.423874 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.281485 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.423875 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.200718 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.281484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1419 %
Double Excitation Contribution (+/-): 0.0013 % / 99.8568 %
||T1||/||T2|| : 0.0377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.037670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629175 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.299552 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629176 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.299553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.007534
Printed all double excitations greater than 0.199858
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= 0.677466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420334 11.437872
2 0.565212 15.380197
3 0.677467 18.434806
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.338597387873175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6379 %
Double Excitation Contribution (+/-): 0.0009 % / 2.3612 %
||T1||/||T2|| : 6.4292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988119 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068277 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088241 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076794 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0028 % / 99.9972 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.617982 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.423874 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.281485 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.423875 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.200718 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.281484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1419 %
Double Excitation Contribution (+/-): 0.0013 % / 99.8568 %
||T1||/||T2|| : 0.0377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.037670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629175 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.299552 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629176 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.299553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.007534
Printed all double excitations greater than 0.199858
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= 0.565212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420334 11.437857
2 0.565244 15.381082
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.450819670021721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6379 %
Double Excitation Contribution (+/-): 0.0009 % / 2.3612 %
||T1||/||T2|| : 6.4292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988119 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068277 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088241 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076794 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0028 % / 99.9972 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.617982 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.423874 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.281485 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.423875 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.200718 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.281484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420333 11.437839
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.595731214350746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6379 %
Double Excitation Contribution (+/-): 0.0009 % / 2.3612 %
||T1||/||T2|| : 6.4292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988119 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068277 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088241 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076794 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030738
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9836657362
Total MP2 energy: -8.0075920837
Total CC2 energy: -8.0077468324
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1353277 | 3.68245 | 29700.992 | 95.85 |
| ^1A1 | 2 | 0.2468151 | 6.71618 | 54169.654 | 97.27 |
| ^1A1 | 3 | 0.2798498 | 7.61510 | 61419.941 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1146333 | 3.11933 | 25159.107 | 99.49 |
| ^3A1 | 2 | 0.2121352 | 5.77249 | 46558.301 | 99.38 |
| ^3A1 | 3 | 0.2801888 | 7.62433 | 61494.334 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1725240 | 4.69462 | 37864.651 | 95.17 |
| ^1B1 | 2 | 0.2777544 | 7.55808 | 60960.044 | 95.69 |
| ^1B1 | 3 | 0.4444331 | 12.09364 | 97541.792 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1565289 | 4.25937 | 34354.114 | 99.37 |
| ^3B1 | 2 | 0.2691081 | 7.32280 | 59062.390 | 99.13 |
| ^3B1 | 3 | 0.3991760 | 10.86213 | 87608.998 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1725240 | 4.69462 | 37864.651 | 95.17 |
| ^1B2 | 2 | 0.2777544 | 7.55808 | 60960.044 | 95.69 |
| ^1B2 | 3 | 0.4444331 | 12.09364 | 97541.792 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1565289 | 4.25937 | 34354.114 | 99.37 |
| ^3B2 | 2 | 0.2691081 | 7.32280 | 59062.390 | 99.13 |
| ^3B2 | 3 | 0.3991760 | 10.86213 | 87608.998 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4315826 | 11.74396 | 94721.424 | 94.94 |
| ^1A2 | 2 | 0.6812870 | 18.53876 | 149525.214 | 0.28 |
| ^1A2 | 3 | 0.8158085 | 22.19928 | 179049.266 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4311049 | 11.73096 | 94616.581 | 99.31 |
| ^3A2 | 2 | 0.6805088 | 18.51759 | 149354.415 | 0.00 |
| ^3A2 | 3 | 0.8158087 | 22.19928 | 179049.312 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8724191541
2 ^1A1 -7.7609317271
3 ^1A1 -7.7278969888
1 ^3A1 -7.8931135064
2 ^3A1 -7.7956116022
3 ^3A1 -7.7275580274
1 ^1B1 -7.8352227878
2 ^1B1 -7.7299924328
3 ^1B1 -7.5633137216
1 ^3B1 -7.8512179700
2 ^3B1 -7.7386387819
3 ^3B1 -7.6085708634
1 ^1B2 -7.8352227878
2 ^1B2 -7.7299924328
3 ^1B2 -7.5633137216
1 ^3B2 -7.8512179700
2 ^3B2 -7.7386387819
3 ^3B2 -7.6085708634
1 ^1A2 -7.5761642648
2 ^1A2 -7.3264598217
3 ^1A2 -7.1919383432
1 ^3A2 -7.5766419654
2 ^3A2 -7.3272380387
3 ^3A2 -7.1919381337
Total SCF energy: -7.9836657362
Total RSTAR energy: -8.0077468324
Total CCSD energy: -8.0160492034
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1257728 | 3.42245 | 27603.937 | 90.33 |
| ^1A1 | 2 | 0.2374528 | 6.46142 | 52114.859 | 92.68 |
| ^1A1 | 3 | 0.2726509 | 7.41921 | 59839.964 | 90.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1115881 | 3.03647 | 24490.768 | 98.70 |
| ^3A1 | 2 | 0.2093742 | 5.69736 | 45952.323 | 98.50 |
| ^3A1 | 3 | 0.2722923 | 7.40945 | 59761.252 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1629471 | 4.43402 | 35762.756 | 89.82 |
| ^1B1 | 2 | 0.2686103 | 7.30926 | 58953.135 | 90.44 |
| ^1B1 | 3 | 0.4337243 | 11.80224 | 95191.488 | 90.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1502045 | 4.08727 | 32966.073 | 98.07 |
| ^3B1 | 2 | 0.2617825 | 7.12346 | 57454.621 | 97.77 |
| ^3B1 | 3 | 0.3924893 | 10.68018 | 86141.443 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1629471 | 4.43402 | 35762.756 | 89.82 |
| ^1B2 | 2 | 0.2686103 | 7.30926 | 58953.135 | 90.44 |
| ^1B2 | 3 | 0.4337243 | 11.80224 | 95191.488 | 90.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1502045 | 4.08727 | 32966.073 | 98.07 |
| ^3B2 | 2 | 0.2617825 | 7.12346 | 57454.621 | 97.77 |
| ^3B2 | 3 | 0.3924893 | 10.68018 | 86141.443 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4198024 | 11.42340 | 92135.978 | 89.03 |
| ^1A2 | 2 | 0.5798203 | 15.77771 | 127255.853 | 0.58 |
| ^1A2 | 3 | 0.6734508 | 18.32553 | 147805.355 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4203540 | 11.43841 | 92257.040 | 97.65 |
| ^3A2 | 2 | 0.5661812 | 15.40657 | 124262.415 | 0.00 |
| ^3A2 | 3 | 0.6783658 | 18.45927 | 148884.083 | 0.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8902764097
2 ^1A1 -7.7785964327
3 ^1A1 -7.7433982629
1 ^3A1 -7.9044610544
2 ^3A1 -7.8066750101
3 ^3A1 -7.7437568996
1 ^1B1 -7.8531020980
2 ^1B1 -7.7474389524
3 ^1B1 -7.5823248672
1 ^3B1 -7.8658447211
2 ^3B1 -7.7542666857
3 ^3B1 -7.6235599050
1 ^1B2 -7.8531020980
2 ^1B2 -7.7474389524
3 ^1B2 -7.5823248672
1 ^3B2 -7.8658447211
2 ^3B2 -7.7542666857
3 ^3B2 -7.6235599050
1 ^1A2 -7.5962467951
2 ^1A2 -7.4362288667
3 ^1A2 -7.3425984476
1 ^3A2 -7.5956951956
2 ^3A2 -7.4498679747
3 ^3A2 -7.3376833999
Total SCF energy: -7.9836657362
Total RSTAR energy: -8.0160492034
Total CC3 energy: -8.0160640643
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1256888 | 3.42017 | 27585.502 | 90.29 |
| ^1A1 | 2 | 0.2374388 | 6.46104 | 52111.787 | 92.66 |
| ^1A1 | 3 | 0.2726053 | 7.41797 | 59829.948 | 90.94 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1115875 | 3.03645 | 24490.632 | 98.69 |
| ^3A1 | 2 | 0.2093787 | 5.69748 | 45953.310 | 98.50 |
| ^3A1 | 3 | 0.2722426 | 7.40810 | 59750.343 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1628984 | 4.43269 | 35752.076 | 89.79 |
| ^1B1 | 2 | 0.2685474 | 7.30755 | 58939.344 | 90.41 |
| ^1B1 | 3 | 0.4336971 | 11.80150 | 95185.518 | 90.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1501762 | 4.08650 | 32959.870 | 98.06 |
| ^3B1 | 2 | 0.2617427 | 7.12238 | 57445.872 | 97.76 |
| ^3B1 | 3 | 0.3924603 | 10.67939 | 86135.074 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1628984 | 4.43269 | 35752.076 | 89.79 |
| ^1B2 | 2 | 0.2685474 | 7.30755 | 58939.344 | 90.41 |
| ^1B2 | 3 | 0.4336971 | 11.80150 | 95185.518 | 90.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1501762 | 4.08650 | 32959.870 | 98.06 |
| ^3B2 | 2 | 0.2617427 | 7.12238 | 57445.872 | 97.76 |
| ^3B2 | 3 | 0.3924603 | 10.67939 | 86135.074 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4197607 | 11.42227 | 92126.824 | 88.99 |
| ^1A2 | 2 | 0.5789233 | 15.75330 | 127058.972 | 0.59 |
| ^1A2 | 3 | 0.6725441 | 18.30086 | 147606.372 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4203328 | 11.43784 | 92252.396 | 97.64 |
| ^3A2 | 2 | 0.5652444 | 15.38108 | 124056.804 | 0.00 |
| ^3A2 | 3 | 0.6774667 | 18.43481 | 148686.748 | 0.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8903752680
2 ^1A1 -7.7786252887
3 ^1A1 -7.7434587601
1 ^3A1 -7.9044765333
2 ^3A1 -7.8066853765
3 ^3A1 -7.7438214673
1 ^1B1 -7.8531656186
2 ^1B1 -7.7475166529
3 ^1B1 -7.5823669280
1 ^3B1 -7.8658878472
2 ^3B1 -7.7543214110
3 ^3B1 -7.6236037880
1 ^1B2 -7.8531656186
2 ^1B2 -7.7475166529
3 ^1B2 -7.5823669280
1 ^3B2 -7.8658878472
2 ^3B2 -7.7543214110
3 ^3B2 -7.6236037880
1 ^1A2 -7.5963033665
2 ^1A2 -7.4371407853
3 ^1A2 -7.3435199438
1 ^3A2 -7.5957312144
2 ^3A2 -7.4508196700
3 ^3A2 -7.3385973879
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 172.644 26.627
Date and time (Linux) : Wed Oct 9 17:21:05 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 53 seconds
Total wall time used in DALTON: 26.68 seconds
Date and time (Linux) : Wed Oct 9 17:21:05 2019
Host name : nazare086.cluster
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