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BSE-PES/Data/diatomics/LIH/DZ-FC/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 17:21:50 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=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 17:21:50 2019
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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
-Implicit frozen core calculation
-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 : 0.017 0.004
.-----------------------------------.
| --- 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 17:21:50 2019
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9991 -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 : 0.04 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:50 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4537
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -8.0063540783230049
Iter. 1: Coupled cluster CC2 energy : -8.0063519133048100
Iter. 2: Coupled cluster CC2 energy : -8.0064871416132579
Iter. 3: Coupled cluster CC2 energy : -8.0065040149063389
Iter. 4: Coupled cluster CC2 energy : -8.0065008600550485
Iter. 5: Coupled cluster CC2 energy : -8.0065010870014302
Iter. 6: Coupled cluster CC2 energy : -8.0065010988000420
Iter. 7: Coupled cluster CC2 energy : -8.0065011007319509
CC2 energy converged to within 0.10D-07 is -8.006501100732
Final 2-norm of the CC vector function: 2.99156763D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9836657362
Total MP2 energy: -8.0063540783
Total CC2 energy: -8.0065011007
+--------------------------------------------+
! 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: 75
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1357697687 3.6944833412
2 0.2469922413 6.7210007756
3 0.2801692614 7.6237934151
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.870731331994817
@@ 1 2 -7.759508859407835
@@ 1 3 -7.726331839355463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8494 %
Double Excitation Contribution : 4.1506 %
||T1||/||T2|| : 4.8055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.942327 |
| 1 1 | 3 1 | 3 | | 0.228231 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102872 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128189 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078936 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.064181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2684 %
Double Excitation Contribution : 2.7316 %
||T1||/||T2|| : 5.9673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.966823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.053095 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118725 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.041511 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.049673 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.055407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197249
Printed all double excitations greater than 0.033055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5404 %
Double Excitation Contribution : 4.4596 %
||T1||/||T2|| : 4.6285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.244851 |
| 1 1 | 3 1 | 3 | | 0.933817 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.114542 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.122772 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083207 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042236
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1149195517 3.1271200756
2 0.2122797784 5.7764266095
3 0.2804999393 7.6327916189
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.891581548991646
@@ 1 2 -7.794221322352756
@@ 1 3 -7.726001161441683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4927 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5073 %
||T1||/||T2|| : 14.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.898296 |
| 1 1 | 2 1 | 2 | | -0.340364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042354 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037533 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.033109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3835 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6165 %
||T1||/||T2|| : 12.6971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.317653 |
| 1 1 | 2 1 | 2 | | 0.889674 |
| 1 1 | 3 1 | 3 | | 0.258194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.058949 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.020308 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021433 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.032878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9731 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0269 %
||T1||/||T2|| : 9.8175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.255871 |
| 1 1 | 3 1 | 3 | | 0.942825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038676 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041711 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.058313 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042636 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.034715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020267
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1728541008 4.7035993504
2 0.2781192571 7.5680099607
3 0.4446565619 12.0997205470
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.833646999883797
@@ 2 2 -7.728381843646234
@@ 2 3 -7.561844538842870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1642 %
Double Excitation Contribution : 4.8358 %
||T1||/||T2|| : 4.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.914670 |
| 2 1 | 2 1 | 2 | | -0.334523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105181 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127800 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087818 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068075 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.049655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6913 %
Double Excitation Contribution : 4.3087 %
||T1||/||T2|| : 4.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.338420 |
| 2 1 | 2 1 | 2 | | 0.916161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.065952 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.092958 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.102092 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.098928 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5225 %
Double Excitation Contribution : 3.4775 %
||T1||/||T2|| : 5.2684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.979970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.055958 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.047426 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.066590 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.087007 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.084722 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.196492
Printed all double excitations greater than 0.037296
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1567759280 4.2660900111
2 0.2693319678 7.3288956549
3 0.3994320460 10.8690988686
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.849725172754767
@@ 2 2 -7.737169132967896
@@ 2 3 -7.607069054765510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3763 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6237 %
||T1||/||T2|| : 12.6232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879717 |
| 2 1 | 2 1 | 2 | | -0.430381 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033468 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048077 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031032 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1318 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8682 %
||T1||/||T2|| : 10.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.452801 |
| 2 1 | 2 1 | 2 | | 0.868284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027252 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038281 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021540 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019193 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.035816 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.046597 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.031955 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3421 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6579 %
||T1||/||T2|| : 12.2879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.235629 |
| 2 1 | 3 1 | 3 | | -0.964064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021862 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019297 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.037231 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.041644 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031351 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016223
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1728541008 4.7035993504
2 0.2781192571 7.5680099607
3 0.4446565619 12.0997205470
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.833646999883798
@@ 3 2 -7.728381843646236
@@ 3 3 -7.561844538842868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1642 %
Double Excitation Contribution : 4.8358 %
||T1||/||T2|| : 4.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.914670 |
| 3 1 | 2 1 | 2 | | -0.334523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105181 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127800 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087818 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068075 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.049655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6913 %
Double Excitation Contribution : 4.3087 %
||T1||/||T2|| : 4.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.338420 |
| 3 1 | 2 1 | 2 | | 0.916161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.065952 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.092958 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.102092 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.098928 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5225 %
Double Excitation Contribution : 3.4775 %
||T1||/||T2|| : 5.2684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.979970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.055958 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.047426 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.066590 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.087007 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.084722 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.196492
Printed all double excitations greater than 0.037296
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1567759280 4.2660900111
2 0.2693319678 7.3288956549
3 0.3994320460 10.8690988686
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.849725172754767
@@ 3 2 -7.737169132967897
@@ 3 3 -7.607069054765509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3763 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6237 %
||T1||/||T2|| : 12.6232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879717 |
| 3 1 | 2 1 | 2 | | -0.430381 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033468 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048077 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031032 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1318 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8682 %
||T1||/||T2|| : 10.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.452801 |
| 3 1 | 2 1 | 2 | | 0.868284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027252 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038281 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021540 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019193 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.035816 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.046597 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.031955 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3421 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6579 %
||T1||/||T2|| : 12.2879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.235629 |
| 3 1 | 3 1 | 3 | | -0.964064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021862 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019297 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.037231 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.041644 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031351 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016223
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4317905452 11.7496184228
2 0.6812879250 18.5387874842
3 0.8158085091 22.1992787821
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.574710555563623
@@ 4 2 -7.325213175753598
@@ 4 3 -7.190692591659915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9405 %
Double Excitation Contribution : 5.0595 %
||T1||/||T2|| : 4.3319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.974374 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057463 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045291 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.045291 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.051639 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.096635 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.108595 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.105308 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.194875
Printed all double excitations greater than 0.044986
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 : 0.2812 %
Double Excitation Contribution : 99.7188 %
||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 1 | 1 | | 0.053031 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.010606
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 1 1 | 2 1 | 2 | -0.707087 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707126 |
+=============================================================================+
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: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4313085806 11.7365034997
2 0.6805087936 18.5175862413
3 0.8158086968 22.1992838916
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.575192520134471
@@ 4 2 -7.325992307117809
@@ 4 3 -7.190692403890949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3119 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6881 %
||T1||/||T2|| : 12.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.996554 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.038884 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.049014 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.040087 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016590
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 1 1 | 1 1 | (-) 1 | 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 1 | 1 | | 0.001390 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001390
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 : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0065011007319509
Iter. 1: Coupled cluster CCSD energy : -8.0121552389664856
Iter. 2: Coupled cluster CCSD energy : -8.0145362874937671
Iter. 3: Coupled cluster CCSD energy : -8.0147009575494828
Iter. 4: Coupled cluster CCSD energy : -8.0147924799379791
Iter. 5: Coupled cluster CCSD energy : -8.0147818802137092
Iter. 6: Coupled cluster CCSD energy : -8.0147817254464364
Iter. 7: Coupled cluster CCSD energy : -8.0147846278155317
Iter. 8: Coupled cluster CCSD energy : -8.0147852786891480
Iter. 9: Coupled cluster CCSD energy : -8.0147852172886331
Iter. 10: Coupled cluster CCSD energy : -8.0147851973105322
Iter. 11: Coupled cluster CCSD energy : -8.0147852029381017
CCSD energy converged to within 0.10D-07 is -8.014785202938
Final 2-norm of the CC vector function: 4.64778971D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9836657362
Total RSTAR energy: -8.0065011007
Total CCSD energy: -8.0147852029
+--------------------------------------------+
! 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: 75
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 0.1261428803 3.4325223820
2 0.2375475854 6.4639986134
3 0.2729315503 7.4268452777
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.888642322608286
@@ 1 2 -7.777237617576786
@@ 1 3 -7.741853652657931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2794 %
Double Excitation Contribution : 9.7206 %
||T1||/||T2|| : 3.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910660 |
| 1 1 | 3 1 | 3 | | 0.227488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.190031
Printed all double excitations greater than 0.062356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6491 %
Double Excitation Contribution : 7.3509 %
||T1||/||T2|| : 3.5502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.937744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.096760 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.174695 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105885 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9329 %
Double Excitation Contribution : 9.0671 %
||T1||/||T2|| : 3.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.253652 |
| 1 1 | 3 1 | 3 | | 0.904752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.132278 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.169058 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.140531 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190717
Printed all double excitations greater than 0.060223
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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 0.1119356286 3.0459233976
2 0.2094703022 5.6999768744
3 0.2725820032 7.4173336188
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.902849574302640
@@ 1 2 -7.805314900713060
@@ 1 3 -7.742203199702486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2975 %
||T1||/||T2|| : 8.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906484 |
| 1 1 | 2 1 | 2 | | -0.309691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4950 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5050 %
||T1||/||T2|| : 8.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.257990 |
| 1 1 | 2 1 | 2 | | 0.905006 |
| 1 1 | 3 1 | 3 | | 0.255441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.083747 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028829 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024882 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043040 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5821 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4179 %
||T1||/||T2|| : 6.3528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.264883 |
| 1 1 | 3 1 | 3 | | 0.932032 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041336 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.062306 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.086390 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.071671 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031099
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1632118409 4.4412201106
2 0.2688982849 7.3170945430
3 0.4339107744 11.8073127954
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.851573362028804
@@ 2 2 -7.745886918068154
@@ 2 3 -7.580874428523812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7795 %
Double Excitation Contribution : 10.2205 %
||T1||/||T2|| : 2.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879898 |
| 2 1 | 2 1 | 2 | | -0.345933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3958 %
Double Excitation Contribution : 9.6042 %
||T1||/||T2|| : 3.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.359189 |
| 2 1 | 2 1 | 2 | | 0.878332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190153
Printed all double excitations greater than 0.061981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6551 %
Double Excitation Contribution : 9.3449 %
||T1||/||T2|| : 3.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.947674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.190426
Printed all double excitations greater than 0.061139
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1504567188 4.0941355816
2 0.2620011144 7.1294129872
3 0.3927025626 10.6859803107
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.864328484163256
@@ 2 2 -7.752784088543109
@@ 2 3 -7.622082640354757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0661 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
||T1||/||T2|| : 7.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.875448 |
| 2 1 | 2 1 | 2 | | -0.428809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7655 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
||T1||/||T2|| : 6.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.448011 |
| 2 1 | 2 1 | 2 | | 0.865743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0019 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9981 %
||T1||/||T2|| : 7.0034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.205703 |
| 2 1 | 3 1 | 3 | | -0.964967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028271
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1632118409 4.4412201106
2 0.2688982849 7.3170945430
3 0.4339107744 11.8073127954
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.851573362028803
@@ 3 2 -7.745886918068154
@@ 3 3 -7.580874428523812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7795 %
Double Excitation Contribution : 10.2205 %
||T1||/||T2|| : 2.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879898 |
| 3 1 | 2 1 | 2 | | -0.345933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3958 %
Double Excitation Contribution : 9.6042 %
||T1||/||T2|| : 3.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.359189 |
| 3 1 | 2 1 | 2 | | 0.878332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190153
Printed all double excitations greater than 0.061981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6551 %
Double Excitation Contribution : 9.3449 %
||T1||/||T2|| : 3.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.947674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.190426
Printed all double excitations greater than 0.061139
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1504567188 4.0941355816
2 0.2620011144 7.1294129872
3 0.3927025626 10.6859803107
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.864328484163256
@@ 3 2 -7.752784088543109
@@ 3 3 -7.622082640354757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0661 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
||T1||/||T2|| : 7.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.875448 |
| 3 1 | 2 1 | 2 | | -0.428809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7655 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
||T1||/||T2|| : 6.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.448011 |
| 3 1 | 2 1 | 2 | | 0.865743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0019 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9981 %
||T1||/||T2|| : 7.0034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.205703 |
| 3 1 | 3 1 | 3 | | -0.964967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028271
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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 0.4199370487 11.4270683759
2 0.5797299991 15.7752557426
3 0.6733398059 18.3225081620
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.594848154247311
@@ 4 2 -7.435055203871659
@@ 4 3 -7.341445397046392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9874 %
Double Excitation Contribution : 11.0126 %
||T1||/||T2|| : 2.8426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943331 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.943331
Printed all double excitations greater than 0.066371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7753 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 1 | 1 | | -0.076573 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.618388 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.417387 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.265155 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.417387 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.265155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.076573
Printed all double excitations greater than 0.199413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3225 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 1 1 | 2 1 | 2 | -0.630448 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.303393 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630452 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.303388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
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: 51
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 0.4205198488 11.4429271739
2 0.5661279666 15.4051256106
3 0.6782544850 18.4562433827
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.594265354128390
@@ 4 2 -7.448657236357739
@@ 4 3 -7.336530717964607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6367 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3633 %
||T1||/||T2|| : 6.4276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.988113 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.030746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4051 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 1 1 | 1 1 | (-) 1 | 0.618039 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.423417 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.282432 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.423412 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.282440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
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 : 18.4562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1437 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8563 %
||T1||/||T2|| : 0.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.037905 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628665 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.300534 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628677 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.300521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.037905
Printed all double excitations greater than 0.199856
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0147852029381017
Iter. 1: Coupled cluster CC3 energy : -8.0147852092310643
CC3 energy converged to within 0.10D-07 is -8.014785209231
Final 2-norm of the CC vector function: 1.47777563D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9836657362
Total RSTAR energy: -8.0147852029
Total CC3 energy: -8.0147852092
+--------------------------------------------+
! 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: 75
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= 0.272932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1261428965 3.4325228227
2 0.2375475902 6.4639987463
3 0.2729315582 7.4268454944
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.888642312706861
@@ 1 2 -7.777237618985834
@@ 1 3 -7.741853650986831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2794 %
Double Excitation Contribution : 9.7206 %
||T1||/||T2|| : 3.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910660 |
| 1 1 | 3 1 | 3 | | 0.227488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.190031
Printed all double excitations greater than 0.062356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6491 %
Double Excitation Contribution : 7.3509 %
||T1||/||T2|| : 3.5502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.937744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.096760 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.174695 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105885 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9329 %
Double Excitation Contribution : 9.0671 %
||T1||/||T2|| : 3.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.253652 |
| 1 1 | 3 1 | 3 | | 0.904752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.132278 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.169058 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.140531 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190717
Printed all double excitations greater than 0.060223
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= 0.272932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126143 3.432523
2 0.237548 6.463999
3 0.272932 7.426845
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 -7.741853650986831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2794 %
Double Excitation Contribution : 9.7206 %
||T1||/||T2|| : 3.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910660 |
| 1 1 | 3 1 | 3 | | 0.227488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.190031
Printed all double excitations greater than 0.062356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6491 %
Double Excitation Contribution : 7.3509 %
||T1||/||T2|| : 3.5502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.937744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.096760 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.174695 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105885 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9329 %
Double Excitation Contribution : 9.0671 %
||T1||/||T2|| : 3.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.253652 |
| 1 1 | 3 1 | 3 | | 0.904752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.132278 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.169058 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.140531 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190717
Printed all double excitations greater than 0.060223
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= 0.237548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126143 3.432523
2 0.237548 6.463999
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 -7.777237618985834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2794 %
Double Excitation Contribution : 9.7206 %
||T1||/||T2|| : 3.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910660 |
| 1 1 | 3 1 | 3 | | 0.227488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.190031
Printed all double excitations greater than 0.062356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6491 %
Double Excitation Contribution : 7.3509 %
||T1||/||T2|| : 3.5502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.937744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.096760 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.174695 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105885 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054225
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126143 3.432523
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.888642312706861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2794 %
Double Excitation Contribution : 9.7206 %
||T1||/||T2|| : 3.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910660 |
| 1 1 | 3 1 | 3 | | 0.227488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.190031
Printed all double excitations greater than 0.062356
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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= 0.272582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1119356319 3.0459234874
2 0.2094703159 5.6999772471
3 0.2725820142 7.4173339180
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.902849577293463
@@ 1 2 -7.805314893309848
@@ 1 3 -7.742203195000272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2975 %
||T1||/||T2|| : 8.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906484 |
| 1 1 | 2 1 | 2 | | -0.309691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4950 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5050 %
||T1||/||T2|| : 8.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.257990 |
| 1 1 | 2 1 | 2 | | 0.905006 |
| 1 1 | 3 1 | 3 | | 0.255441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.083747 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028829 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024882 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043040 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5821 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4179 %
||T1||/||T2|| : 6.3528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.264883 |
| 1 1 | 3 1 | 3 | | 0.932032 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041336 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.062306 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.086390 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.071671 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031099
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= 0.272582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111936 3.045923
2 0.209470 5.699977
3 0.272582 7.417334
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 -7.742203195000272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2975 %
||T1||/||T2|| : 8.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906484 |
| 1 1 | 2 1 | 2 | | -0.309691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4950 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5050 %
||T1||/||T2|| : 8.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.257990 |
| 1 1 | 2 1 | 2 | | 0.905006 |
| 1 1 | 3 1 | 3 | | 0.255441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.083747 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028829 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024882 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043040 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5821 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4179 %
||T1||/||T2|| : 6.3528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.264883 |
| 1 1 | 3 1 | 3 | | 0.932032 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041336 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.062306 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.086390 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.071671 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031099
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= 0.209470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111936 3.045923
2 0.209470 5.699977
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 -7.805314893309848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2975 %
||T1||/||T2|| : 8.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906484 |
| 1 1 | 2 1 | 2 | | -0.309691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4950 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5050 %
||T1||/||T2|| : 8.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.257990 |
| 1 1 | 2 1 | 2 | | 0.905006 |
| 1 1 | 3 1 | 3 | | 0.255441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.083747 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028829 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024882 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043040 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024536
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111936 3.045923
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.902849577293463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2975 %
||T1||/||T2|| : 8.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906484 |
| 1 1 | 2 1 | 2 | | -0.309691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.433911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1632118490 4.4412203297
2 0.2688982930 7.3170947643
3 0.4339107824 11.8073130132
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.851573360270010
@@ 2 2 -7.745886916227198
@@ 2 3 -7.580874426815162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7795 %
Double Excitation Contribution : 10.2205 %
||T1||/||T2|| : 2.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879898 |
| 2 1 | 2 1 | 2 | | -0.345933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3958 %
Double Excitation Contribution : 9.6042 %
||T1||/||T2|| : 3.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.359189 |
| 2 1 | 2 1 | 2 | | 0.878332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190153
Printed all double excitations greater than 0.061981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6551 %
Double Excitation Contribution : 9.3449 %
||T1||/||T2|| : 3.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.947674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.190426
Printed all double excitations greater than 0.061139
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= 0.433911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163212 4.441220
2 0.268898 7.317095
3 0.433911 11.807313
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 -7.580874426815162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7795 %
Double Excitation Contribution : 10.2205 %
||T1||/||T2|| : 2.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879898 |
| 2 1 | 2 1 | 2 | | -0.345933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3958 %
Double Excitation Contribution : 9.6042 %
||T1||/||T2|| : 3.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.359189 |
| 2 1 | 2 1 | 2 | | 0.878332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190153
Printed all double excitations greater than 0.061981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6551 %
Double Excitation Contribution : 9.3449 %
||T1||/||T2|| : 3.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.947674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.190426
Printed all double excitations greater than 0.061139
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= 0.268898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163212 4.441220
2 0.268898 7.317095
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.745886916227198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7795 %
Double Excitation Contribution : 10.2205 %
||T1||/||T2|| : 2.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879898 |
| 2 1 | 2 1 | 2 | | -0.345933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3958 %
Double Excitation Contribution : 9.6042 %
||T1||/||T2|| : 3.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.359189 |
| 2 1 | 2 1 | 2 | | 0.878332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190153
Printed all double excitations greater than 0.061981
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163212 4.441220
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.851573360270010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7795 %
Double Excitation Contribution : 10.2205 %
||T1||/||T2|| : 2.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879898 |
| 2 1 | 2 1 | 2 | | -0.345933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063939
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.392703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1504567286 4.0941358500
2 0.2620011247 7.1294132683
3 0.3927025737 10.6859806145
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.864328480590007
@@ 2 2 -7.752784084508965
@@ 2 3 -7.622082635484478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0661 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
||T1||/||T2|| : 7.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.875448 |
| 2 1 | 2 1 | 2 | | -0.428809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7655 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
||T1||/||T2|| : 6.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.448011 |
| 2 1 | 2 1 | 2 | | 0.865743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0019 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9981 %
||T1||/||T2|| : 7.0034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.205703 |
| 2 1 | 3 1 | 3 | | -0.964967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028271
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= 0.392703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150457 4.094136
2 0.262001 7.129413
3 0.392703 10.685981
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 -7.622082635484478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0661 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
||T1||/||T2|| : 7.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.875448 |
| 2 1 | 2 1 | 2 | | -0.428809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7655 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
||T1||/||T2|| : 6.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.448011 |
| 2 1 | 2 1 | 2 | | 0.865743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0019 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9981 %
||T1||/||T2|| : 7.0034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.205703 |
| 2 1 | 3 1 | 3 | | -0.964967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028271
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= 0.262001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150457 4.094136
2 0.262001 7.129413
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 -7.752784084508965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0661 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
||T1||/||T2|| : 7.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.875448 |
| 2 1 | 2 1 | 2 | | -0.428809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7655 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
||T1||/||T2|| : 6.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.448011 |
| 2 1 | 2 1 | 2 | | 0.865743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029897
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150457 4.094136
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.864328480590007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0661 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
||T1||/||T2|| : 7.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.875448 |
| 2 1 | 2 1 | 2 | | -0.428809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027813
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.433911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1632118490 4.4412203297
2 0.2688982930 7.3170947643
3 0.4339107824 11.8073130132
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.851573360270010
@@ 3 2 -7.745886916227199
@@ 3 3 -7.580874426815162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7795 %
Double Excitation Contribution : 10.2205 %
||T1||/||T2|| : 2.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879898 |
| 3 1 | 2 1 | 2 | | -0.345933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3958 %
Double Excitation Contribution : 9.6042 %
||T1||/||T2|| : 3.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.359189 |
| 3 1 | 2 1 | 2 | | 0.878332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190153
Printed all double excitations greater than 0.061981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6551 %
Double Excitation Contribution : 9.3449 %
||T1||/||T2|| : 3.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.947674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.190426
Printed all double excitations greater than 0.061139
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= 0.433911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163212 4.441220
2 0.268898 7.317095
3 0.433911 11.807313
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 -7.580874426815162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7795 %
Double Excitation Contribution : 10.2205 %
||T1||/||T2|| : 2.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879898 |
| 3 1 | 2 1 | 2 | | -0.345933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3958 %
Double Excitation Contribution : 9.6042 %
||T1||/||T2|| : 3.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.359189 |
| 3 1 | 2 1 | 2 | | 0.878332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190153
Printed all double excitations greater than 0.061981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6551 %
Double Excitation Contribution : 9.3449 %
||T1||/||T2|| : 3.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.947674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.190426
Printed all double excitations greater than 0.061139
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= 0.268898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163212 4.441220
2 0.268898 7.317095
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.745886916227199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7795 %
Double Excitation Contribution : 10.2205 %
||T1||/||T2|| : 2.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879898 |
| 3 1 | 2 1 | 2 | | -0.345933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3958 %
Double Excitation Contribution : 9.6042 %
||T1||/||T2|| : 3.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.359189 |
| 3 1 | 2 1 | 2 | | 0.878332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190153
Printed all double excitations greater than 0.061981
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163212 4.441220
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.851573360270010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7795 %
Double Excitation Contribution : 10.2205 %
||T1||/||T2|| : 2.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879898 |
| 3 1 | 2 1 | 2 | | -0.345933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063939
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.392703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1504567286 4.0941358500
2 0.2620011247 7.1294132683
3 0.3927025737 10.6859806145
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.864328480590007
@@ 3 2 -7.752784084508966
@@ 3 3 -7.622082635484478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0661 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
||T1||/||T2|| : 7.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.875448 |
| 3 1 | 2 1 | 2 | | -0.428809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7655 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
||T1||/||T2|| : 6.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.448011 |
| 3 1 | 2 1 | 2 | | 0.865743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0019 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9981 %
||T1||/||T2|| : 7.0034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.205703 |
| 3 1 | 3 1 | 3 | | -0.964967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028271
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= 0.392703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150457 4.094136
2 0.262001 7.129413
3 0.392703 10.685981
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 -7.622082635484478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0661 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
||T1||/||T2|| : 7.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.875448 |
| 3 1 | 2 1 | 2 | | -0.428809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7655 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
||T1||/||T2|| : 6.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.448011 |
| 3 1 | 2 1 | 2 | | 0.865743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0019 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9981 %
||T1||/||T2|| : 7.0034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.205703 |
| 3 1 | 3 1 | 3 | | -0.964967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028271
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= 0.262001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150457 4.094136
2 0.262001 7.129413
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 -7.752784084508966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0661 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
||T1||/||T2|| : 7.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.875448 |
| 3 1 | 2 1 | 2 | | -0.428809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7655 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
||T1||/||T2|| : 6.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.448011 |
| 3 1 | 2 1 | 2 | | 0.865743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029897
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150457 4.094136
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.864328480590007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0661 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
||T1||/||T2|| : 7.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.875448 |
| 3 1 | 2 1 | 2 | | -0.428809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027813
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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= 0.673340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4199370566 11.4270685899
2 0.5797300056 15.7752559197
3 0.6733398122 18.3225083332
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.594848152677397
@@ 4 2 -7.435055203657718
@@ 4 3 -7.341445397046399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9874 %
Double Excitation Contribution : 11.0126 %
||T1||/||T2|| : 2.8426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943331 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.943331
Printed all double excitations greater than 0.066371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7753 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 1 | 1 | | -0.076573 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.618388 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.417387 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.265155 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.417387 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.265155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.015315
Printed all double excitations greater than 0.199413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3225 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 1 1 | 2 1 | 2 | -0.630448 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.303393 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630452 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.303388 |
+=============================================================================+
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= 0.673340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419937 11.427069
2 0.579730 15.775256
3 0.673340 18.322508
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 -7.341445397046399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9874 %
Double Excitation Contribution : 11.0126 %
||T1||/||T2|| : 2.8426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943331 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.943331
Printed all double excitations greater than 0.066371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7753 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 1 | 1 | | -0.076573 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.618388 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.417387 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.265155 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.417387 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.265155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.015315
Printed all double excitations greater than 0.199413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3225 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 1 1 | 2 1 | 2 | -0.630448 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.303393 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630452 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.303388 |
+=============================================================================+
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= 0.579730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419937 11.427069
2 0.579730 15.775256
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.435055203657718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9874 %
Double Excitation Contribution : 11.0126 %
||T1||/||T2|| : 2.8426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943331 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.943331
Printed all double excitations greater than 0.066371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7753 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 1 | 1 | | -0.076573 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.618388 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.417387 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.265155 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.417387 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.265155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.076573
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= 0.419937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419937 11.427069
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.594848152677396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9874 %
Double Excitation Contribution : 11.0126 %
||T1||/||T2|| : 2.8426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943331 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.943331
Printed all double excitations greater than 0.066371
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
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= 0.678254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4205198598 11.4429274728
2 0.5661279729 15.4051257819
3 0.6782544913 18.4562435542
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.594265349435142
@@ 4 2 -7.448657236357747
@@ 4 3 -7.336530717956475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6367 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3633 %
||T1||/||T2|| : 6.4276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.988113 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.030746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4051 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 1 1 | 1 1 | (-) 1 | 0.618039 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.423417 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.282432 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.423412 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.282440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
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 : 18.4562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1437 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8563 %
||T1||/||T2|| : 0.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.037905 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628665 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.300534 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628677 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.300521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.007581
Printed all double excitations greater than 0.199856
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= 0.678254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420520 11.442927
2 0.566128 15.405126
3 0.678254 18.456244
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 -7.336530717956476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6367 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3633 %
||T1||/||T2|| : 6.4276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.988113 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.030746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4051 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 1 1 | 1 1 | (-) 1 | 0.618039 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.423417 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.282432 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.423412 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.282440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
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 : 18.4562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1437 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8563 %
||T1||/||T2|| : 0.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.037905 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628665 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.300534 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628677 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.300521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.007581
Printed all double excitations greater than 0.199856
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= 0.566128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420520 11.442927
2 0.566128 15.405126
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.448657236357747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6367 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3633 %
||T1||/||T2|| : 6.4276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.988113 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.030746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4051 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 1 1 | 1 1 | (-) 1 | 0.618039 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.423417 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.282432 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.423412 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.282440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
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= 0.420520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420520 11.442927
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.594265349435142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6367 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3633 %
||T1||/||T2|| : 6.4276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.988113 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.030746
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9836657362
Total MP2 energy: -8.0063540783
Total CC2 energy: -8.0065011007
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1357698 | 3.69448 | 29798.020 | 95.85 |
| ^1A1 | 2 | 0.2469922 | 6.72100 | 54208.531 | 97.27 |
| ^1A1 | 3 | 0.2801693 | 7.62379 | 61490.045 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1149196 | 3.12712 | 25221.926 | 99.49 |
| ^3A1 | 2 | 0.2122798 | 5.77643 | 46590.026 | 99.38 |
| ^3A1 | 3 | 0.2804999 | 7.63279 | 61562.620 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1728541 | 4.70360 | 37937.090 | 95.16 |
| ^1B1 | 2 | 0.2781193 | 7.56801 | 61040.121 | 95.69 |
| ^1B1 | 3 | 0.4446566 | 12.09972 | 97590.834 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1567759 | 4.26609 | 34408.339 | 99.38 |
| ^3B1 | 2 | 0.2693320 | 7.32890 | 59111.534 | 99.13 |
| ^3B1 | 3 | 0.3994320 | 10.86910 | 87665.200 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1728541 | 4.70360 | 37937.090 | 95.16 |
| ^1B2 | 2 | 0.2781193 | 7.56801 | 61040.121 | 95.69 |
| ^1B2 | 3 | 0.4446566 | 12.09972 | 97590.834 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1567759 | 4.26609 | 34408.339 | 99.38 |
| ^3B2 | 2 | 0.2693320 | 7.32890 | 59111.534 | 99.13 |
| ^3B2 | 3 | 0.3994320 | 10.86910 | 87665.200 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4317905 | 11.74962 | 94767.070 | 94.94 |
| ^1A2 | 2 | 0.6812879 | 18.53879 | 149525.415 | 0.28 |
| ^1A2 | 3 | 0.8158085 | 22.19928 | 179049.270 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4313086 | 11.73650 | 94661.291 | 99.31 |
| ^3A2 | 2 | 0.6805088 | 18.51759 | 149354.415 | 0.00 |
| ^3A2 | 3 | 0.8158087 | 22.19928 | 179049.311 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8707313320
2 ^1A1 -7.7595088594
3 ^1A1 -7.7263318394
1 ^3A1 -7.8915815490
2 ^3A1 -7.7942213224
3 ^3A1 -7.7260011614
1 ^1B1 -7.8336469999
2 ^1B1 -7.7283818436
3 ^1B1 -7.5618445388
1 ^3B1 -7.8497251728
2 ^3B1 -7.7371691330
3 ^3B1 -7.6070690548
1 ^1B2 -7.8336469999
2 ^1B2 -7.7283818436
3 ^1B2 -7.5618445388
1 ^3B2 -7.8497251728
2 ^3B2 -7.7371691330
3 ^3B2 -7.6070690548
1 ^1A2 -7.5747105556
2 ^1A2 -7.3252131758
3 ^1A2 -7.1906925917
1 ^3A2 -7.5751925201
2 ^3A2 -7.3259923071
3 ^3A2 -7.1906924039
Total SCF energy: -7.9836657362
Total RSTAR energy: -8.0065011007
Total CCSD energy: -8.0147852029
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1261429 | 3.43252 | 27685.162 | 90.28 |
| ^1A1 | 2 | 0.2375476 | 6.46400 | 52135.668 | 92.65 |
| ^1A1 | 3 | 0.2729316 | 7.42685 | 59901.551 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1119356 | 3.04592 | 24567.031 | 98.70 |
| ^3A1 | 2 | 0.2094703 | 5.69998 | 45973.417 | 98.49 |
| ^3A1 | 3 | 0.2725820 | 7.41733 | 59824.834 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1632118 | 4.44122 | 35820.858 | 89.78 |
| ^1B1 | 2 | 0.2688983 | 7.31709 | 59016.351 | 90.40 |
| ^1B1 | 3 | 0.4339108 | 11.80731 | 95232.406 | 90.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1504567 | 4.09414 | 33021.433 | 98.07 |
| ^3B1 | 2 | 0.2620011 | 7.12941 | 57502.597 | 97.77 |
| ^3B1 | 3 | 0.3927026 | 10.68598 | 86188.249 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1632118 | 4.44122 | 35820.858 | 89.78 |
| ^1B2 | 2 | 0.2688983 | 7.31709 | 59016.351 | 90.40 |
| ^1B2 | 3 | 0.4339108 | 11.80731 | 95232.406 | 90.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1504567 | 4.09414 | 33021.433 | 98.07 |
| ^3B2 | 2 | 0.2620011 | 7.12941 | 57502.597 | 97.77 |
| ^3B2 | 3 | 0.3927026 | 10.68598 | 86188.249 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4199370 | 11.42707 | 92165.528 | 88.99 |
| ^1A2 | 2 | 0.5797300 | 15.77526 | 127236.027 | 0.59 |
| ^1A2 | 3 | 0.6733398 | 18.32251 | 147781.004 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4205198 | 11.44293 | 92293.438 | 97.64 |
| ^3A2 | 2 | 0.5661280 | 15.40513 | 124250.726 | 0.00 |
| ^3A2 | 3 | 0.6782545 | 18.45624 | 148859.652 | 0.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8886423226
2 ^1A1 -7.7772376176
3 ^1A1 -7.7418536527
1 ^3A1 -7.9028495743
2 ^3A1 -7.8053149007
3 ^3A1 -7.7422031997
1 ^1B1 -7.8515733620
2 ^1B1 -7.7458869181
3 ^1B1 -7.5808744285
1 ^3B1 -7.8643284842
2 ^3B1 -7.7527840885
3 ^3B1 -7.6220826404
1 ^1B2 -7.8515733620
2 ^1B2 -7.7458869181
3 ^1B2 -7.5808744285
1 ^3B2 -7.8643284842
2 ^3B2 -7.7527840885
3 ^3B2 -7.6220826404
1 ^1A2 -7.5948481542
2 ^1A2 -7.4350552039
3 ^1A2 -7.3414453970
1 ^3A2 -7.5942653541
2 ^3A2 -7.4486572364
3 ^3A2 -7.3365307180
Total SCF energy: -7.9836657362
Total RSTAR energy: -8.0147852029
Total CC3 energy: -8.0147852092
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1261429 | 3.43252 | 27685.165 | 90.28 |
| ^1A1 | 2 | 0.2375476 | 6.46400 | 52135.669 | 92.65 |
| ^1A1 | 3 | 0.2729316 | 7.42685 | 59901.553 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1119356 | 3.04592 | 24567.031 | 98.70 |
| ^3A1 | 2 | 0.2094703 | 5.69998 | 45973.420 | 98.49 |
| ^3A1 | 3 | 0.2725820 | 7.41733 | 59824.837 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1632118 | 4.44122 | 35820.860 | 89.78 |
| ^1B1 | 2 | 0.2688983 | 7.31709 | 59016.353 | 90.40 |
| ^1B1 | 3 | 0.4339108 | 11.80731 | 95232.408 | 90.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1504567 | 4.09414 | 33021.435 | 98.07 |
| ^3B1 | 2 | 0.2620011 | 7.12941 | 57502.600 | 97.77 |
| ^3B1 | 3 | 0.3927026 | 10.68598 | 86188.252 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1632118 | 4.44122 | 35820.860 | 89.78 |
| ^1B2 | 2 | 0.2688983 | 7.31709 | 59016.353 | 90.40 |
| ^1B2 | 3 | 0.4339108 | 11.80731 | 95232.408 | 90.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1504567 | 4.09414 | 33021.435 | 98.07 |
| ^3B2 | 2 | 0.2620011 | 7.12941 | 57502.600 | 97.77 |
| ^3B2 | 3 | 0.3927026 | 10.68598 | 86188.252 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4199371 | 11.42707 | 92165.530 | 88.99 |
| ^1A2 | 2 | 0.5797300 | 15.77526 | 127236.028 | 0.59 |
| ^1A2 | 3 | 0.6733398 | 18.32251 | 147781.006 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4205199 | 11.44293 | 92293.440 | 97.64 |
| ^3A2 | 2 | 0.5661280 | 15.40513 | 124250.727 | 0.00 |
| ^3A2 | 3 | 0.6782545 | 18.45624 | 148859.653 | 0.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8886423127
2 ^1A1 -7.7772376190
3 ^1A1 -7.7418536510
1 ^3A1 -7.9028495773
2 ^3A1 -7.8053148933
3 ^3A1 -7.7422031950
1 ^1B1 -7.8515733603
2 ^1B1 -7.7458869162
3 ^1B1 -7.5808744268
1 ^3B1 -7.8643284806
2 ^3B1 -7.7527840845
3 ^3B1 -7.6220826355
1 ^1B2 -7.8515733603
2 ^1B2 -7.7458869162
3 ^1B2 -7.5808744268
1 ^3B2 -7.8643284806
2 ^3B2 -7.7527840845
3 ^3B2 -7.6220826355
1 ^1A2 -7.5948481527
2 ^1A2 -7.4350552037
3 ^1A2 -7.3414453970
1 ^3A2 -7.5942653494
2 ^3A2 -7.4486572364
3 ^3A2 -7.3365307180
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 114.165 16.219
Date and time (Linux) : Wed Oct 9 17:22:06 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 54 seconds
Total wall time used in DALTON: 16.27 seconds
Date and time (Linux) : Wed Oct 9 17:22:06 2019
Host name : nazare066.cluster
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