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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-11.out
Pierre-Francois Loos 1f055f22a6 data
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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 17:18:14 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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 -0.13816438 Isotope 1
1 : 0.00000000 0.00000000 0.96183562 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 -0.1381643804
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9618356196
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.298594 0.000000 1.000000 0.000000
IC 0.298594 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1692529.56 MHz ( 56.456709 cm-1)
@ Nuclear repulsion energy : 2.727272727273 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 0.54734248 1.39120572 4.64056279
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
-2.617379 -0.465086 -0.149672 -0.071864
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 17:18:14 2019
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.29646678593 1.20D+00 -7.30D+00 2 0 0 0
Virial theorem: -V/T = 1.782976
@ MULPOP Li 0.43; H -0.43;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.37662894580 2.47D-01 -8.02D-02 2 0 0 0
Virial theorem: -V/T = 1.844851
@ MULPOP Li -0.77; H 0.77;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.38504385951 6.20D-02 -8.41D-03 2 0 0 0
Virial theorem: -V/T = 1.854237
@ MULPOP Li -1.04; H 1.04;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.38685861136 2.99D-02 -1.81D-03 2 0 0 0
Virial theorem: -V/T = 1.855281
@ MULPOP Li -1.08; H 1.08;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.38760343895 8.19D-03 -7.45D-04 2 0 0 0
Virial theorem: -V/T = 1.855312
@ MULPOP Li -1.10; H 1.10;
-----------------------------------------------------------------------------
@ 6 -7.38767715961 1.91D-03 -7.37D-05 2 0 0 0
Virial theorem: -V/T = 1.855272
@ MULPOP Li -1.10; H 1.10;
-----------------------------------------------------------------------------
@ 7 -7.38768102630 1.27D-04 -3.87D-06 2 0 0 0
Virial theorem: -V/T = 1.855284
@ MULPOP Li -1.10; H 1.10;
-----------------------------------------------------------------------------
@ 8 -7.38768103362 1.12D-05 -7.32D-09 2 0 0 0
Virial theorem: -V/T = 1.855286
@ MULPOP Li -1.10; H 1.10;
-----------------------------------------------------------------------------
@ 9 -7.38768103366 1.61D-06 -4.47D-11 2 0 0 0
Virial theorem: -V/T = 1.855286
@ MULPOP Li -1.10; H 1.10;
-----------------------------------------------------------------------------
@ 10 -7.38768103366 3.38D-07 -1.14D-12 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.387681033663 3.38D-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 -2.71303863 -0.28686352 -0.00181301 0.08791110 0.12946373
0.35007559 0.36640224 0.64250577 0.79994265 1.61615051
3.39789649
2 B1 0.04236005 0.15790825 0.36613593 1.50833446
3 B2 0.04236005 0.15790825 0.36613593 1.50833446
4 A2 0.36640224
E(LUMO) : -0.00181301 au (symmetry 1)
- E(HOMO) : -0.28686352 au (symmetry 1)
------------------------------------------
gap : 0.28505051 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.387681033663
@ Nuclear repulsion: 2.727272727273
@ Electronic energy: -10.114953760935
@ Final gradient norm: 0.000000337923
Date and time (Linux) : Wed Oct 9 17:18:14 2019
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0326 0.1015 -0.0703 0.1130 -0.1585 0.0761 -0.0000
2 Li :s 0.1430 1.2295 -0.1202 0.3790 -0.8410 0.3322 -0.0000
3 Li :s -0.0377 -0.0934 0.8695 -0.5421 1.6041 0.1533 0.0000
4 Li :pz 0.0566 0.6522 -0.3487 0.7416 0.7089 -0.0447 -0.0000
5 Li :pz -0.0058 -0.1149 -0.4143 -1.1575 -0.2517 0.1098 0.0000
6 Li :dxx -0.0015 -0.0653 -0.0313 -0.0366 -0.1286 -0.3716 -0.5000
7 Li :dyy -0.0015 -0.0653 -0.0313 -0.0366 -0.1286 -0.3716 0.5000
8 Li :dzz 0.0093 -0.0210 -0.0015 0.0116 -0.1706 0.4848 0.0000
9 H :s 0.1710 0.9115 -0.2815 0.2704 -0.1758 0.2957 0.0000
10 H :s -0.2706 -0.9547 0.2088 -0.3291 -0.2381 -0.5096 0.0000
11 H :pz -0.0189 -0.0132 0.0177 -0.0293 0.0447 -0.0221 0.0000
Orbital 8 9 10 11
1 Li :s -0.1498 -0.3073 -4.0720 5.6366
2 Li :s -1.8269 -0.9505 -11.9017 12.0947
3 Li :s -0.6933 0.4312 1.4986 -1.3889
4 Li :pz 0.6020 -0.0846 -2.8124 2.4741
5 Li :pz -0.2092 -0.2704 0.5167 -0.4354
6 Li :dxx 0.7363 -0.3372 1.5611 -1.5934
7 Li :dyy 0.7363 -0.3372 1.5611 -1.5934
8 Li :dzz 0.9273 -0.2573 0.8985 -1.2677
9 H :s -0.5210 -2.7905 -0.5367 -0.7971
10 H :s -0.2142 4.3244 6.9068 -5.9488
11 H :pz -0.1045 0.0417 1.2505 0.8041
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.1281 -1.2714 0.1114 -0.5698
2 Li :px 0.9105 0.9096 -0.0249 0.2559
3 Li :dxz -0.0599 0.0813 0.9949 -0.2751
4 H :px 0.0230 0.0015 0.0011 1.1305
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.1281 -1.2714 0.1114 -0.5698
2 Li :py 0.9105 0.9096 -0.0249 0.2559
3 Li :dyz -0.0599 0.0813 0.9949 -0.2751
4 H :py 0.0230 0.0015 0.0011 1.1305
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:18:14 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -7.4234431187413472
Iter. 1: Coupled cluster CC2 energy : -7.4234409655079645
Iter. 2: Coupled cluster CC2 energy : -7.4235983871621851
Iter. 3: Coupled cluster CC2 energy : -7.4236081388762409
Iter. 4: Coupled cluster CC2 energy : -7.4236034228208494
Iter. 5: Coupled cluster CC2 energy : -7.4236050728301022
Iter. 6: Coupled cluster CC2 energy : -7.4236051772135863
Iter. 7: Coupled cluster CC2 energy : -7.4236049922673635
Iter. 8: Coupled cluster CC2 energy : -7.4236049933214634
CC2 energy converged to within 0.10D-07 is -7.423604993321
Final 2-norm of the CC vector function: 1.25467491D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.3876810337
Total MP2 energy: -7.4234431187
Total CC2 energy: -7.4236049933
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 264
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0868374457 2.3629670997
2 0.2222690722 6.0482491205
3 0.2363934214 6.4325922149
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.336767547587713
@@ 1 2 -7.201335921161693
@@ 1 3 -7.187211571903203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3178 %
Double Excitation Contribution : 2.6822 %
||T1||/||T2|| : 6.0236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.902480 |
| 1 1 | 2 2 | 11 | | -0.203528 |
| 1 1 | 3 2 | 12 | | -0.335673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.082579 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.081996 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.065778 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.045967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197300
Printed all double excitations greater than 0.032755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1619 %
Double Excitation Contribution : 2.8381 %
||T1||/||T2|| : 5.8511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.246742 |
| 1 1 | 2 2 | 11 | | 0.948527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.043489 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.044012 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.096658 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.050809 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.062605 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.040639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8192 %
Double Excitation Contribution : 4.1808 %
||T1||/||T2|| : 4.7874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.299153 |
| 1 1 | 3 2 | 12 | | 0.912915 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.046133 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.054481 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.105413 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.100824 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.064364 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.055965 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.047485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195775
Printed all double excitations greater than 0.040894
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0617584307 1.6805323868
2 0.1941429676 5.2828988823
3 0.2321512809 6.3171577005
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.361846562591174
@@ 1 2 -7.229462025746688
@@ 1 3 -7.191453712380180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6341 %
Double Excitation Contribution (+/-): 0.0071 % / 0.3588 %
||T1||/||T2|| : 16.5016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875613 |
| 1 1 | 2 2 | 11 | | -0.358079 |
| 1 1 | 3 2 | 12 | | -0.270284 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.023824 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.013704 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.031601 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.022651 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.020116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199634
Printed all double excitations greater than 0.012098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3208 %
Double Excitation Contribution (+/-): 0.0035 % / 0.6757 %
||T1||/||T2|| : 12.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.264953 |
| 1 1 | 2 2 | 11 | | 0.873445 |
| 1 1 | 3 2 | 12 | | -0.360517 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054485 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.018108 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.023224 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.033439 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.026296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1534 %
Double Excitation Contribution (+/-): 0.0058 % / 0.8408 %
||T1||/||T2|| : 10.8219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.378353 |
| 1 1 | 2 2 | 11 | | 0.242081 |
| 1 1 | 3 2 | 12 | | 0.881661 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043584 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.030709 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.019450 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.041582 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.032849 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.028897 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.019803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018403
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1451928737 3.9508990718
2 0.2448953039 6.6639402057
3 0.4255858858 11.5807810517
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.278412119583190
@@ 2 2 -7.178709689417993
@@ 2 3 -6.998019107562937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8129 %
Double Excitation Contribution : 4.1871 %
||T1||/||T2|| : 4.7836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.868603 |
| 2 1 | 2 2 | 6 | | -0.451153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.102868 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093388 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.076574 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.059320 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.045860 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.045749 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3121 %
Double Excitation Contribution : 3.6879 %
||T1||/||T2|| : 5.1104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.445641 |
| 2 1 | 2 2 | 6 | | 0.873878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.061282 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069905 |
| 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.048224 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.045576 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.077277 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067640 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.071724 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.040754 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.044262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.196277
Printed all double excitations greater than 0.038408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9406 %
Double Excitation Contribution : 3.0594 %
||T1||/||T2|| : 5.6290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.984336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.056339 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.048515 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.057755 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.073777 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.050576 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.069077 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034982
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1057294124 2.8770436625
2 0.2310323406 6.2867097837
3 0.3797896451 10.3346019506
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.317875580943646
@@ 2 2 -7.192572652767899
@@ 2 3 -7.043815348263892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6355 %
Double Excitation Contribution (+/-): 0.0044 % / 0.3601 %
||T1||/||T2|| : 16.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.759770 |
| 2 1 | 2 2 | 6 | | -0.624039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024152 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.027495 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020318 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.021886 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.017017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199635
Printed all double excitations greater than 0.012074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1068 %
Double Excitation Contribution (+/-): 0.0043 % / 0.8890 %
||T1||/||T2|| : 10.5335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.636256 |
| 2 1 | 2 2 | 6 | | 0.756197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.038536 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040354 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027262 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028837 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021718 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.031353 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031427 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.021548 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.021647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4967 %
Double Excitation Contribution (+/-): 0.0047 % / 0.4986 %
||T1||/||T2|| : 14.0598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.977394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.014577 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.036084 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.032429 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.027445 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.022416 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.018487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014189
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1451928737 3.9508990718
2 0.2448953039 6.6639402057
3 0.4255858858 11.5807810517
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.278412119583192
@@ 3 2 -7.178709689417994
@@ 3 3 -6.998019107562937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8129 %
Double Excitation Contribution : 4.1871 %
||T1||/||T2|| : 4.7836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.868603 |
| 3 1 | 2 2 | 6 | | -0.451153 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.102868 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093388 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.076574 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.059320 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.045860 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.045749 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3121 %
Double Excitation Contribution : 3.6879 %
||T1||/||T2|| : 5.1104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.445641 |
| 3 1 | 2 2 | 6 | | 0.873878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.061282 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069905 |
| 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.048224 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.045576 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.077277 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067640 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.071724 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.040754 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.044262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.196277
Printed all double excitations greater than 0.038408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9406 %
Double Excitation Contribution : 3.0594 %
||T1||/||T2|| : 5.6290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.984336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.056339 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.048515 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.057755 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.073777 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.050576 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.069077 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034982
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1057294124 2.8770436625
2 0.2310323406 6.2867097837
3 0.3797896451 10.3346019506
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.317875580943646
@@ 3 2 -7.192572652767899
@@ 3 3 -7.043815348263893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6355 %
Double Excitation Contribution (+/-): 0.0044 % / 0.3601 %
||T1||/||T2|| : 16.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.759770 |
| 3 1 | 2 2 | 6 | | -0.624039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024152 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.027495 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020318 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.021886 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.017017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199635
Printed all double excitations greater than 0.012074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1068 %
Double Excitation Contribution (+/-): 0.0043 % / 0.8890 %
||T1||/||T2|| : 10.5335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.636256 |
| 3 1 | 2 2 | 6 | | 0.756197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.038536 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040354 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027262 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028837 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021718 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.031353 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031427 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.021548 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.021647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4967 %
Double Excitation Contribution (+/-): 0.0047 % / 0.4986 %
||T1||/||T2|| : 14.0598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.977394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.014577 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.036084 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.032429 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.027445 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.022416 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.018487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014189
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4000521491 10.8859727332
2 0.6597504425 17.9527227723
3 0.7739953547 21.0614849735
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.023552844222419
@@ 4 2 -6.763854550867434
@@ 4 3 -6.649609638621193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7445 %
Double Excitation Contribution : 5.2555 %
||T1||/||T2|| : 4.2459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.973361 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.073014 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.064740 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.064740 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.075733 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.090083 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.082493 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.087043 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.058609 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.048552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.194674
Printed all double excitations greater than 0.045850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4497 %
Double Excitation Contribution : 99.5503 %
||T1||/||T2|| : 0.0672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.067056 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.997269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.013411
Printed all double excitations greater than 0.199550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707107 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no.139
Start vector guessed from diagonal
... selected element no.147
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3946668452 10.7394311600
2 0.6584471534 17.9172584740
3 0.7739984478 21.0615691411
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.028938148109587
@@ 4 2 -6.765157839887797
@@ 4 3 -6.649606545517796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5168 %
Double Excitation Contribution (+/-): 0.0042 % / 0.4790 %
||T1||/||T2|| : 14.3504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.997576 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.033363 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.034559 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.029368 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.025431 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.022800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0034 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9966 %
||T1||/||T2|| : 0.0058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.005833 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001167
Printed all double excitations greater than 0.199997
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.4236049933214634
Iter. 1: Coupled cluster CCSD energy : -7.4319857327653365
Iter. 2: Coupled cluster CCSD energy : -7.4360765391958354
Iter. 3: Coupled cluster CCSD energy : -7.4362618867685777
Iter. 4: Coupled cluster CCSD energy : -7.4363713799773796
Iter. 5: Coupled cluster CCSD energy : -7.4363764944315189
Iter. 6: Coupled cluster CCSD energy : -7.4363945590068230
Iter. 7: Coupled cluster CCSD energy : -7.4364016125767458
Iter. 8: Coupled cluster CCSD energy : -7.4363997777933690
Iter. 9: Coupled cluster CCSD energy : -7.4363998672655240
Iter. 10: Coupled cluster CCSD energy : -7.4363998513138174
Iter. 11: Coupled cluster CCSD energy : -7.4363998448298014
CCSD energy converged to within 0.10D-07 is -7.436399844830
Final 2-norm of the CC vector function: 1.94398082D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.3876810337
Total RSTAR energy: -7.4236049933
Total CCSD energy: -7.4363998448
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 264
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0801494965 2.1809787447
2 0.2143289884 5.8321884494
3 0.2289766088 6.2307704779
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.356250348284210
@@ 1 2 -7.222070856476434
@@ 1 3 -7.207423236003624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6836 %
Double Excitation Contribution : 9.3164 %
||T1||/||T2|| : 3.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.872993 |
| 1 1 | 2 2 | 11 | | -0.197718 |
| 1 1 | 3 2 | 12 | | -0.318395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.147713 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.170280 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123714 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070919 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.083596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.190456
Printed all double excitations greater than 0.061045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9719 %
Double Excitation Contribution : 9.0281 %
||T1||/||T2|| : 3.1744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.931352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.125549 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.172306 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096986 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.106842 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190758
Printed all double excitations greater than 0.060094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4610 %
Double Excitation Contribution : 10.5390 %
||T1||/||T2|| : 2.9135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.314948 |
| 1 1 | 3 2 | 12 | | 0.885238 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.073630 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.086221 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.156702 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.151288 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.113478 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.089144 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.189168
Printed all double excitations greater than 0.064928
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0639311754 1.7396557762
2 0.1899605123 5.1690884846
3 0.2266394319 6.1671726591
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.372468669452725
@@ 1 2 -7.246439332542202
@@ 1 3 -7.209760412909877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0296 %
Double Excitation Contribution (+/-): 0.0081 % / 0.9623 %
||T1||/||T2|| : 10.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.881296 |
| 1 1 | 2 2 | 11 | | -0.336050 |
| 1 1 | 3 2 | 12 | | -0.275918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044117 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020261 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048332 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.037770 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6524 %
Double Excitation Contribution (+/-): 0.0024 % / 2.3452 %
||T1||/||T2|| : 6.4495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.224476 |
| 1 1 | 2 2 | 11 | | 0.885470 |
| 1 1 | 3 2 | 12 | | -0.337828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.104200 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.032750 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.031673 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044908 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.045816 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197638
Printed all double excitations greater than 0.030644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3568 %
Double Excitation Contribution (+/-): 0.0052 % / 2.6381 %
||T1||/||T2|| : 6.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.367591 |
| 1 1 | 2 2 | 11 | | 0.235278 |
| 1 1 | 3 2 | 12 | | 0.878437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.062636 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.075332 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.036813 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073486 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056009 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.044378 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197339
Printed all double excitations greater than 0.032516
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1352941877 3.6815421233
2 0.2385133862 6.4902793898
3 0.4155981176 11.3090000563
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.301105657115481
@@ 2 2 -7.197886458676919
@@ 2 3 -7.020801727181047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6462 %
Double Excitation Contribution : 12.3538 %
||T1||/||T2|| : 2.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.828577 |
| 2 1 | 2 2 | 6 | | -0.435613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.173418 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.162594 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116151 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089230 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107023 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.106159 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.083629 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.187239
Printed all double excitations greater than 0.070296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3804 %
Double Excitation Contribution : 10.6196 %
||T1||/||T2|| : 2.9011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.438425 |
| 2 1 | 2 2 | 6 | | 0.837196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.077041 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.096357 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071071 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066436 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.163808 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134612 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119303 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.065861 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.093695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.189082
Printed all double excitations greater than 0.065176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1527 %
Double Excitation Contribution : 11.8473 %
||T1||/||T2|| : 2.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.938131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111462 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121862 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.088463 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.156953 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.095298 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.114034 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.187779
Printed all double excitations greater than 0.068840
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1057651145 2.8780151653
2 0.2253902112 6.1331796354
3 0.3676924320 10.0054200393
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.330634730378800
@@ 2 2 -7.211009633583732
@@ 2 3 -7.068707412790187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3906 %
Double Excitation Contribution (+/-): 0.0044 % / 1.6050 %
||T1||/||T2|| : 7.8188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.770843 |
| 2 1 | 2 2 | 6 | | -0.603005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.058926 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059581 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040029 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036830 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039582 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.034877 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3068 %
Double Excitation Contribution (+/-): 0.0033 % / 2.6899 %
||T1||/||T2|| : 6.0109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.598560 |
| 2 1 | 2 2 | 6 | | 0.775095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.065873 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065612 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.043932 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042517 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050571 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.060361 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060173 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039044 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034621 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197288
Printed all double excitations greater than 0.032822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9632 %
Double Excitation Contribution (+/-): 0.0160 % / 57.0208 %
||T1||/||T2|| : 0.8679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.224459 |
| 2 1 | 2 2 | 6 | | -0.218320 |
| 2 1 | 3 2 | 7 | | -0.575669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.389313 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.183290 |
| 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.170249 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.425856 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.188501 |
| 2 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.161838 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.230918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.131093
Printed all double excitations greater than 0.151045
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1352941877 3.6815421233
2 0.2385133862 6.4902793898
3 0.4155981176 11.3090000563
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.301105657115484
@@ 3 2 -7.197886458676920
@@ 3 3 -7.020801727181047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6462 %
Double Excitation Contribution : 12.3538 %
||T1||/||T2|| : 2.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.828577 |
| 3 1 | 2 2 | 6 | | -0.435613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.173418 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.162594 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116151 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089230 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107023 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.106159 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.083629 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.187239
Printed all double excitations greater than 0.070296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3804 %
Double Excitation Contribution : 10.6196 %
||T1||/||T2|| : 2.9011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.438425 |
| 3 1 | 2 2 | 6 | | 0.837196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.077041 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.096357 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071071 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066436 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.163808 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134612 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119303 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.065861 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.093695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.189082
Printed all double excitations greater than 0.065176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1527 %
Double Excitation Contribution : 11.8473 %
||T1||/||T2|| : 2.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.938131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111462 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121862 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.088463 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.156953 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.095298 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.114034 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.187779
Printed all double excitations greater than 0.068840
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1057651145 2.8780151653
2 0.2253902112 6.1331796354
3 0.3676924320 10.0054200393
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.330634730378801
@@ 3 2 -7.211009633583733
@@ 3 3 -7.068707412790185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3906 %
Double Excitation Contribution (+/-): 0.0044 % / 1.6050 %
||T1||/||T2|| : 7.8188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.770843 |
| 3 1 | 2 2 | 6 | | -0.603005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.058926 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059581 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040029 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036830 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039582 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.034877 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3068 %
Double Excitation Contribution (+/-): 0.0033 % / 2.6899 %
||T1||/||T2|| : 6.0109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.598560 |
| 3 1 | 2 2 | 6 | | 0.775095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.065873 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065612 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.043932 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042517 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050571 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.060361 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060173 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039044 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034621 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197288
Printed all double excitations greater than 0.032822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9632 %
Double Excitation Contribution (+/-): 0.0160 % / 57.0208 %
||T1||/||T2|| : 0.8679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.224459 |
| 3 1 | 2 2 | 6 | | -0.218320 |
| 3 1 | 3 2 | 7 | | -0.575669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.389313 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.183290 |
| 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.170249 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.425856 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.188501 |
| 3 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.161838 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.230918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.131093
Printed all double excitations greater than 0.151045
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3680056916 10.0139442648
2 0.4456892013 12.1278200954
3 0.5454839101 14.8433722579
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.068394153259256
@@ 4 2 -6.990710643507575
@@ 4 3 -6.890915934734953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.1138 %
Double Excitation Contribution : 36.8862 %
||T1||/||T2|| : 1.3081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.794436 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.225568 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.264021 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.264021 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.285387 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.124991 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.124991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.158888
Printed all double excitations greater than 0.121468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.7152 %
Double Excitation Contribution : 76.2848 %
||T1||/||T2|| : 0.5576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.486982 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.401967 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399479 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399479 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.311104 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.240310 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.182837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.097396
Printed all double excitations greater than 0.174682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.668203 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.200524 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.668203 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.200524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3877072965 10.5500522068
2 0.4048286264 11.0159472911
3 0.5503469104 14.9757012264
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.048692548302527
@@ 4 2 -7.031571218468033
@@ 4 3 -6.886052934475752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4711 %
Double Excitation Contribution (+/-): 0.0034 % / 2.5254 %
||T1||/||T2|| : 6.2083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.987271 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.088453 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.084915 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059660 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045782 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0146 % / 99.9854 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.439183 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.478150 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.478149 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.463833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
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 : 14.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5827 %
Double Excitation Contribution (+/-): 0.0071 % / 99.4102 %
||T1||/||T2|| : 0.0766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.076337 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.665260 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.665251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.015267
Printed all double excitations greater than 0.199416
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.4363998448298014
Iter. 1: Coupled cluster CC3 energy : -7.4365152361350777
Iter. 2: Coupled cluster CC3 energy : -7.4365492160600670
Iter. 3: Coupled cluster CC3 energy : -7.4365636187077637
Iter. 4: Coupled cluster CC3 energy : -7.4365657281345596
Iter. 5: Coupled cluster CC3 energy : -7.4365663103652224
Iter. 6: Coupled cluster CC3 energy : -7.4365663458606681
Iter. 7: Coupled cluster CC3 energy : -7.4365664518036461
Iter. 8: Coupled cluster CC3 energy : -7.4365665096497926
Iter. 9: Coupled cluster CC3 energy : -7.4365665180305749
CC3 energy converged to within 0.10D-07 is -7.436566518031
Final 2-norm of the CC vector function: 4.18351699D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.3876810337
Total RSTAR energy: -7.4363998448
Total CC3 energy: -7.4365665180
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 264
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.228977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0795911724 2.1657859730
2 0.2139821625 5.8227508369
3 0.2286625083 6.2222233666
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.356975345590434
@@ 1 2 -7.222584355565706
@@ 1 3 -7.207904009774294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3807 %
Double Excitation Contribution : 9.6193 %
||T1||/||T2|| : 3.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.871425 |
| 1 1 | 2 2 | 11 | | -0.198348 |
| 1 1 | 3 2 | 12 | | -0.317556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.150858 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.173558 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.125441 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070856 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.084300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.190137
Printed all double excitations greater than 0.062030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7341 %
Double Excitation Contribution : 9.2659 %
||T1||/||T2|| : 3.1293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.929786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.128843 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174835 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097951 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.107406 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.190509
Printed all double excitations greater than 0.060880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2012 %
Double Excitation Contribution : 10.7988 %
||T1||/||T2|| : 2.8741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.314394 |
| 1 1 | 3 2 | 12 | | 0.883925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.075103 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.087836 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.159422 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.153136 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.114732 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.089267 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.188893
Printed all double excitations greater than 0.065723
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= 0.228663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079591 2.165787
2 0.213982 5.822751
3 0.228663 6.222224
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 -7.207903986620869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3807 %
Double Excitation Contribution : 9.6193 %
||T1||/||T2|| : 3.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.871425 |
| 1 1 | 2 2 | 11 | | -0.198348 |
| 1 1 | 3 2 | 12 | | -0.317556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.150858 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.173558 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.125441 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070856 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.084300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.190137
Printed all double excitations greater than 0.062030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7341 %
Double Excitation Contribution : 9.2659 %
||T1||/||T2|| : 3.1293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.929786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.128843 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174835 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097951 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.107406 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.190509
Printed all double excitations greater than 0.060880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2012 %
Double Excitation Contribution : 10.7988 %
||T1||/||T2|| : 2.8741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.314394 |
| 1 1 | 3 2 | 12 | | 0.883925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.075103 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.087836 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.159422 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.153136 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.114732 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.089267 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.188893
Printed all double excitations greater than 0.065723
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= 0.213982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079593 2.165826
2 0.213983 5.822775
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.222583451063620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3807 %
Double Excitation Contribution : 9.6193 %
||T1||/||T2|| : 3.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.871426 |
| 1 1 | 2 2 | 11 | | -0.198345 |
| 1 1 | 3 2 | 12 | | -0.317556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.150859 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.173558 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.125442 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070856 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.084300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.190137
Printed all double excitations greater than 0.062030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7341 %
Double Excitation Contribution : 9.2659 %
||T1||/||T2|| : 3.1293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.929786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.128843 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174835 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097952 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.107406 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.190509
Printed all double excitations greater than 0.060880
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079608 2.166246
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.356958444135604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3870 %
Double Excitation Contribution : 9.6130 %
||T1||/||T2|| : 3.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.871460 |
| 1 1 | 2 2 | 11 | | -0.198341 |
| 1 1 | 3 2 | 12 | | -0.317566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.150780 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.173489 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.125421 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070859 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.084298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.190144
Printed all double excitations greater than 0.062010
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.226639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0638698630 1.7379873826
2 0.1897825531 5.1642459691
3 0.2263610090 6.1595963867
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.372696654992533
@@ 1 2 -7.246783964918457
@@ 1 3 -7.210205509005830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0080 %
Double Excitation Contribution (+/-): 0.0084 % / 0.9837 %
||T1||/||T2|| : 9.9901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.881242 |
| 1 1 | 2 2 | 11 | | -0.335555 |
| 1 1 | 3 2 | 12 | | -0.276386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044791 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020746 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048948 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.038083 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5818 %
Double Excitation Contribution (+/-): 0.0025 % / 2.4157 %
||T1||/||T2|| : 6.3524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.223545 |
| 1 1 | 2 2 | 11 | | 0.885815 |
| 1 1 | 3 2 | 12 | | -0.336451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.106391 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.033377 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.032620 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045384 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.045920 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2767 %
Double Excitation Contribution (+/-): 0.0054 % / 2.7179 %
||T1||/||T2|| : 5.9767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.367514 |
| 1 1 | 2 2 | 11 | | 0.234717 |
| 1 1 | 3 2 | 12 | | 0.878179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.063595 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.077336 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037224 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.074717 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056751 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.044591 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033005
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= 0.226361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063870 1.737987
2 0.189783 5.164246
3 0.226361 6.159596
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 -7.210205507405005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0080 %
Double Excitation Contribution (+/-): 0.0084 % / 0.9837 %
||T1||/||T2|| : 9.9901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.881242 |
| 1 1 | 2 2 | 11 | | -0.335555 |
| 1 1 | 3 2 | 12 | | -0.276386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044791 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020746 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048948 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.038083 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5818 %
Double Excitation Contribution (+/-): 0.0025 % / 2.4157 %
||T1||/||T2|| : 6.3524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.223545 |
| 1 1 | 2 2 | 11 | | 0.885815 |
| 1 1 | 3 2 | 12 | | -0.336451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.106391 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.033377 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.032620 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045384 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.045920 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2767 %
Double Excitation Contribution (+/-): 0.0054 % / 2.7179 %
||T1||/||T2|| : 5.9767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.367514 |
| 1 1 | 2 2 | 11 | | 0.234717 |
| 1 1 | 3 2 | 12 | | 0.878179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.063595 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.077336 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037224 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.074717 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056751 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.044591 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033005
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= 0.189783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063870 1.737982
2 0.189783 5.164253
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 -7.246783712987304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0080 %
Double Excitation Contribution (+/-): 0.0084 % / 0.9837 %
||T1||/||T2|| : 9.9901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.881242 |
| 1 1 | 2 2 | 11 | | -0.335555 |
| 1 1 | 3 2 | 12 | | -0.276386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044791 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020746 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048948 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.038083 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5818 %
Double Excitation Contribution (+/-): 0.0025 % / 2.4157 %
||T1||/||T2|| : 6.3524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.223544 |
| 1 1 | 2 2 | 11 | | 0.885816 |
| 1 1 | 3 2 | 12 | | -0.336451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.106391 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.033377 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.032620 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045384 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.045920 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031101
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.063870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063869 1.737964
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.372697514264137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0080 %
Double Excitation Contribution (+/-): 0.0084 % / 0.9837 %
||T1||/||T2|| : 9.9901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.881242 |
| 1 1 | 2 2 | 11 | | -0.335555 |
| 1 1 | 3 2 | 12 | | -0.276386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044791 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020746 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048948 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.038083 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019920
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.415598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1347932210 3.6679101249
2 0.2381352372 6.4799894340
3 0.4109792906 11.1833153801
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.301773297054358
@@ 2 2 -7.198431280807072
@@ 2 3 -7.025587227384181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2904 %
Double Excitation Contribution : 12.7096 %
||T1||/||T2|| : 2.6207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.826447 |
| 2 1 | 2 2 | 6 | | -0.435572 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.177073 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164932 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117074 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089276 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107496 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.109004 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085374 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.186859
Printed all double excitations greater than 0.071301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0697 %
Double Excitation Contribution : 10.9303 %
||T1||/||T2|| : 2.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.439123 |
| 2 1 | 2 2 | 6 | | 0.834975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078110 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097714 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071622 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066953 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.168016 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136786 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120278 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188753
Printed all double excitations greater than 0.066122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0173 %
Double Excitation Contribution : 91.9827 %
||T1||/||T2|| : 0.2952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.160472 |
| 2 1 | 2 2 | 6 | | -0.169289 |
| 2 1 | 3 2 | 7 | | 0.156185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.514965 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.199076 |
| 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.221436 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.547442 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.193800 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.326362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.056630
Printed all double excitations greater than 0.191815
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= 0.410979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134794 3.667925
2 0.238136 6.480001
3 0.410987 11.183525
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.025579526064426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2906 %
Double Excitation Contribution : 12.7094 %
||T1||/||T2|| : 2.6207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.826448 |
| 2 1 | 2 2 | 6 | | -0.435572 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.177070 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164931 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117073 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089277 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107495 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.109001 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085373 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.186859
Printed all double excitations greater than 0.071301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0697 %
Double Excitation Contribution : 10.9303 %
||T1||/||T2|| : 2.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.439122 |
| 2 1 | 2 2 | 6 | | 0.834976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078111 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097714 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071622 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066953 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.168014 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136785 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120278 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188753
Printed all double excitations greater than 0.066122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0171 %
Double Excitation Contribution : 91.9829 %
||T1||/||T2|| : 0.2952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.160469 |
| 2 1 | 2 2 | 6 | | -0.169285 |
| 2 1 | 3 2 | 7 | | 0.156185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.514966 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.199077 |
| 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.221436 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.547443 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.193800 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.326362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.056629
Printed all double excitations greater than 0.191815
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= 0.238136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134813 3.668445
2 0.238151 6.480416
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.198415606494104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2991 %
Double Excitation Contribution : 12.7009 %
||T1||/||T2|| : 2.6217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.826503 |
| 2 1 | 2 2 | 6 | | -0.435565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.176966 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164876 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117051 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089278 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107503 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.108937 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085336 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.186868
Printed all double excitations greater than 0.071277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0767 %
Double Excitation Contribution : 10.9233 %
||T1||/||T2|| : 2.8556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.439104 |
| 2 1 | 2 2 | 6 | | 0.835027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078073 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097674 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071606 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066949 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.167931 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136739 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120255 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188761
Printed all double excitations greater than 0.066101
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134824 3.668759
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.301742110265150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2991 %
Double Excitation Contribution : 12.7009 %
||T1||/||T2|| : 2.6217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.826503 |
| 2 1 | 2 2 | 6 | | -0.435565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.176966 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164876 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117051 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089278 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107503 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.108937 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085336 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.186868
Printed all double excitations greater than 0.071277
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.367692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1055873686 2.8731784550
2 0.2251106465 6.1255722914
3 0.3602796416 9.8037077494
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.330979149418259
@@ 2 2 -7.211455871540474
@@ 2 3 -7.076286876473779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3356 %
Double Excitation Contribution (+/-): 0.0045 % / 1.6599 %
||T1||/||T2|| : 7.6865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.770651 |
| 2 1 | 2 2 | 6 | | -0.602831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060408 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060647 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037006 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036004 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2290 %
Double Excitation Contribution (+/-): 0.0034 % / 2.7676 %
||T1||/||T2|| : 5.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.597753 |
| 2 1 | 2 2 | 6 | | 0.775226 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066703 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039478 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2591 %
Double Excitation Contribution (+/-): 0.0200 % / 79.7209 %
||T1||/||T2|| : 0.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.255240 |
| 2 1 | 2 2 | 6 | | -0.199084 |
| 2 1 | 3 2 | 7 | | -0.312403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.466862 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.221519 |
| 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.204435 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.513444 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.233736 |
| 2 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.192150 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.238629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.090020
Printed all double excitations greater than 0.178596
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= 0.360280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105588 2.873185
2 0.225111 6.125575
3 0.360291 9.804010
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.076275783705736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3356 %
Double Excitation Contribution (+/-): 0.0045 % / 1.6598 %
||T1||/||T2|| : 7.6866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.770652 |
| 2 1 | 2 2 | 6 | | -0.602831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060406 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040563 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037006 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2290 %
Double Excitation Contribution (+/-): 0.0034 % / 2.7676 %
||T1||/||T2|| : 5.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.597753 |
| 2 1 | 2 2 | 6 | | 0.775226 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066703 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039478 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2585 %
Double Excitation Contribution (+/-): 0.0200 % / 79.7215 %
||T1||/||T2|| : 0.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.255230 |
| 2 1 | 2 2 | 6 | | -0.199079 |
| 2 1 | 3 2 | 7 | | -0.312405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.466864 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.221520 |
| 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.204436 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.513445 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.233736 |
| 2 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.192151 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.238629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.090019
Printed all double excitations greater than 0.178596
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= 0.225111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105589 2.873236
2 0.225112 6.125619
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.211454140284729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3356 %
Double Excitation Contribution (+/-): 0.0045 % / 1.6598 %
||T1||/||T2|| : 7.6866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.770655 |
| 2 1 | 2 2 | 6 | | -0.602827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060407 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037007 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2290 %
Double Excitation Contribution (+/-): 0.0034 % / 2.7676 %
||T1||/||T2|| : 5.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.597748 |
| 2 1 | 2 2 | 6 | | 0.775230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066702 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039479 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033293
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105591 2.873280
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.330975405679102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3356 %
Double Excitation Contribution (+/-): 0.0045 % / 1.6598 %
||T1||/||T2|| : 7.6866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.770655 |
| 2 1 | 2 2 | 6 | | -0.602827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060407 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037007 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025802
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.415598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1347932210 3.6679101249
2 0.2381352372 6.4799894340
3 0.4109792906 11.1833153801
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.301773297054360
@@ 3 2 -7.198431280807072
@@ 3 3 -7.025587227384180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2904 %
Double Excitation Contribution : 12.7096 %
||T1||/||T2|| : 2.6207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.826447 |
| 3 1 | 2 2 | 6 | | -0.435572 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.177073 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164932 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117074 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089276 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107496 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.109004 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085374 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.186859
Printed all double excitations greater than 0.071301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0697 %
Double Excitation Contribution : 10.9303 %
||T1||/||T2|| : 2.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.439123 |
| 3 1 | 2 2 | 6 | | 0.834975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078110 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097714 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071622 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066953 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.168016 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136786 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120278 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188753
Printed all double excitations greater than 0.066122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0173 %
Double Excitation Contribution : 91.9827 %
||T1||/||T2|| : 0.2952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.160472 |
| 3 1 | 2 2 | 6 | | -0.169289 |
| 3 1 | 3 2 | 7 | | 0.156185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.514965 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.199076 |
| 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.221436 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.547442 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.193800 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.326362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.056630
Printed all double excitations greater than 0.191815
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= 0.410979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134794 3.667925
2 0.238136 6.480001
3 0.410987 11.183525
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.025579526064427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2906 %
Double Excitation Contribution : 12.7094 %
||T1||/||T2|| : 2.6207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.826448 |
| 3 1 | 2 2 | 6 | | -0.435572 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.177070 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164931 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117073 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089277 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107495 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.109001 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085373 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.186859
Printed all double excitations greater than 0.071301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0697 %
Double Excitation Contribution : 10.9303 %
||T1||/||T2|| : 2.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.439122 |
| 3 1 | 2 2 | 6 | | 0.834976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078111 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097714 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071622 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066953 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.168014 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136785 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120278 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188753
Printed all double excitations greater than 0.066122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0171 %
Double Excitation Contribution : 91.9829 %
||T1||/||T2|| : 0.2952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.160469 |
| 3 1 | 2 2 | 6 | | -0.169285 |
| 3 1 | 3 2 | 7 | | 0.156185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.514966 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.199077 |
| 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.221436 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.547443 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.193800 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.326362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.056629
Printed all double excitations greater than 0.191815
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= 0.238136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134813 3.668445
2 0.238151 6.480416
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.198415606494104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2991 %
Double Excitation Contribution : 12.7009 %
||T1||/||T2|| : 2.6217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.826503 |
| 3 1 | 2 2 | 6 | | -0.435565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.176966 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164876 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117051 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089278 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107503 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.108937 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085336 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.186868
Printed all double excitations greater than 0.071277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0767 %
Double Excitation Contribution : 10.9233 %
||T1||/||T2|| : 2.8556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.439104 |
| 3 1 | 2 2 | 6 | | 0.835027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078073 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097674 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071606 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066949 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.167931 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136739 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120255 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188761
Printed all double excitations greater than 0.066101
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134824 3.668759
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.301742110265151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2991 %
Double Excitation Contribution : 12.7009 %
||T1||/||T2|| : 2.6217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.826503 |
| 3 1 | 2 2 | 6 | | -0.435565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.176966 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164876 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117051 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089278 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107503 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.108937 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085336 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.186868
Printed all double excitations greater than 0.071277
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.367692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1055873686 2.8731784550
2 0.2251106465 6.1255722914
3 0.3602796416 9.8037077494
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.330979149418260
@@ 3 2 -7.211455871540474
@@ 3 3 -7.076286876473780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3356 %
Double Excitation Contribution (+/-): 0.0045 % / 1.6599 %
||T1||/||T2|| : 7.6865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.770651 |
| 3 1 | 2 2 | 6 | | -0.602831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060408 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060647 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037006 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036004 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2290 %
Double Excitation Contribution (+/-): 0.0034 % / 2.7676 %
||T1||/||T2|| : 5.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.597753 |
| 3 1 | 2 2 | 6 | | 0.775226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066703 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039478 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2591 %
Double Excitation Contribution (+/-): 0.0200 % / 79.7209 %
||T1||/||T2|| : 0.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.255240 |
| 3 1 | 2 2 | 6 | | -0.199084 |
| 3 1 | 3 2 | 7 | | -0.312403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.466862 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.221519 |
| 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.204435 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.513444 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.233736 |
| 3 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.192150 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.238629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.090020
Printed all double excitations greater than 0.178596
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= 0.360280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105588 2.873185
2 0.225111 6.125575
3 0.360291 9.804010
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.076275783705737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3356 %
Double Excitation Contribution (+/-): 0.0045 % / 1.6598 %
||T1||/||T2|| : 7.6866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.770652 |
| 3 1 | 2 2 | 6 | | -0.602831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060406 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040563 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037006 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2290 %
Double Excitation Contribution (+/-): 0.0034 % / 2.7676 %
||T1||/||T2|| : 5.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.597753 |
| 3 1 | 2 2 | 6 | | 0.775226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066703 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039478 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2585 %
Double Excitation Contribution (+/-): 0.0200 % / 79.7215 %
||T1||/||T2|| : 0.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.255230 |
| 3 1 | 2 2 | 6 | | -0.199079 |
| 3 1 | 3 2 | 7 | | -0.312405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.466864 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.221520 |
| 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.204436 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.513445 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.233736 |
| 3 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.192151 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.238629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.090019
Printed all double excitations greater than 0.178596
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= 0.225111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105589 2.873236
2 0.225112 6.125619
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.211454140284729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3356 %
Double Excitation Contribution (+/-): 0.0045 % / 1.6598 %
||T1||/||T2|| : 7.6866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.770655 |
| 3 1 | 2 2 | 6 | | -0.602827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060407 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037007 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2290 %
Double Excitation Contribution (+/-): 0.0034 % / 2.7676 %
||T1||/||T2|| : 5.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.597748 |
| 3 1 | 2 2 | 6 | | 0.775230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066702 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039479 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033293
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105591 2.873280
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.330975405679103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3356 %
Double Excitation Contribution (+/-): 0.0045 % / 1.6598 %
||T1||/||T2|| : 7.6866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.770655 |
| 3 1 | 2 2 | 6 | | -0.602827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060407 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037007 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025802
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.545484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3655572491 9.9473187553
2 0.4401407548 11.9768391843
3 0.5381621932 14.6441382060
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.071009268955217
@@ 4 2 -6.996425763266943
@@ 4 3 -6.898404324847974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.7041 %
Double Excitation Contribution : 40.2959 %
||T1||/||T2|| : 1.2172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.772678 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.241869 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.280794 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.280794 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.299570 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.128172 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.128172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.154537
Printed all double excitations greater than 0.126958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7014 %
Double Excitation Contribution : 73.2986 %
||T1||/||T2|| : 0.6036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.516734 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.394356 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.388879 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.388879 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.297865 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.247271 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.188485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.103347
Printed all double excitations greater than 0.171229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.669382 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.669382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
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= 0.538162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365561 9.947432
2 0.440150 11.977079
3 0.538174 14.644463
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.898392400962372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.7095 %
Double Excitation Contribution : 40.2905 %
||T1||/||T2|| : 1.2174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.772713 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.241842 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.280767 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.280767 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.299549 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.128167 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.128167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.154544
Printed all double excitations greater than 0.126950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.6961 %
Double Excitation Contribution : 73.3039 %
||T1||/||T2|| : 0.6035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.516682 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.394372 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.388898 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.388898 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.297886 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.247266 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.188478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.103336
Printed all double excitations greater than 0.171235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.669382 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.669382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
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= 0.440150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365615 9.948901
2 0.440264 11.980204
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= 0.440264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365615 9.948899
2 0.440264 11.980201
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -6.996302230143247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.7833 %
Double Excitation Contribution : 40.2167 %
||T1||/||T2|| : 1.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.773191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.241464 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.280402 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.280402 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.299279 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.128102 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.128102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.154639
Printed all double excitations greater than 0.126833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.6285 %
Double Excitation Contribution : 73.3715 %
||T1||/||T2|| : 0.6024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.516028 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.394581 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.389148 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.389148 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.298147 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.247148 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.188378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.103206
Printed all double excitations greater than 0.171314
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365654 9.949960
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.070912193176428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8000 %
Double Excitation Contribution : 40.2000 %
||T1||/||T2|| : 1.2197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.773299 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.241369 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.280323 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.280323 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.299226 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.128103 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.128103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.154661
Printed all double excitations greater than 0.126807
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.550347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3874295839 10.5424952620
2 0.3974682252 10.8156605883
3 0.5430417172 14.7769168101
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.049136934125332
@@ 4 2 -7.039098292790614
@@ 4 3 -6.893524800783146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3843 %
Double Excitation Contribution (+/-): 0.0035 % / 2.6122 %
||T1||/||T2|| : 6.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.986831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.090687 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.086443 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060378 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045941 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0150 % / 99.9850 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.440674 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.479127 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.479127 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.464410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
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 : 14.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6084 %
Double Excitation Contribution (+/-): 0.0076 % / 99.3841 %
||T1||/||T2|| : 0.0782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.077998 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.666360 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.666353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.015600
Printed all double excitations greater than 0.199391
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= 0.543042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387430 10.542498
2 0.397480 10.815981
3 0.543054 14.777240
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.893512920073526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3843 %
Double Excitation Contribution (+/-): 0.0035 % / 2.6122 %
||T1||/||T2|| : 6.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.986831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.090687 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.086443 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060378 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045941 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0150 % / 99.9850 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.440674 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.479127 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.479127 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.464410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
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 : 14.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6083 %
Double Excitation Contribution (+/-): 0.0076 % / 99.3842 %
||T1||/||T2|| : 0.0782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.077993 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.666360 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.666353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.015599
Printed all double excitations greater than 0.199391
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= 0.397480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387432 10.542550
2 0.397706 10.822131
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= 0.397706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387432 10.542550
2 0.397706 10.822122
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.038860853106516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3843 %
Double Excitation Contribution (+/-): 0.0035 % / 2.6122 %
||T1||/||T2|| : 6.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.986831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.090687 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.086443 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060378 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045941 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0150 % / 99.9850 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.440655 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.479116 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.479116 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.464378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
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= 0.387432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387432 10.542554
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 -7.049134777026579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3843 %
Double Excitation Contribution (+/-): 0.0035 % / 2.6122 %
||T1||/||T2|| : 6.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.986831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.090687 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.086443 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060378 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045941 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032346
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.3876810337
Total MP2 energy: -7.4234431187
Total CC2 energy: -7.4236049933
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0868374 | 2.36297 | 19058.616 | 97.32 |
| ^1A1 | 2 | 0.2222691 | 6.04825 | 48782.422 | 97.16 |
| ^1A1 | 3 | 0.2363934 | 6.43259 | 51882.359 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0617584 | 1.68053 | 13554.409 | 99.63 |
| ^3A1 | 2 | 0.1941430 | 5.28290 | 42609.456 | 99.32 |
| ^3A1 | 3 | 0.2321513 | 6.31716 | 50951.316 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1451929 | 3.95090 | 31866.152 | 95.81 |
| ^1B1 | 2 | 0.2448953 | 6.66394 | 53748.306 | 96.31 |
| ^1B1 | 3 | 0.4255859 | 11.58078 | 93405.305 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1057294 | 2.87704 | 23204.924 | 99.64 |
| ^3B1 | 2 | 0.2310323 | 6.28671 | 50705.737 | 99.11 |
| ^3B1 | 3 | 0.3797896 | 10.33460 | 83354.192 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1451929 | 3.95090 | 31866.152 | 95.81 |
| ^1B2 | 2 | 0.2448953 | 6.66394 | 53748.306 | 96.31 |
| ^1B2 | 3 | 0.4255859 | 11.58078 | 93405.305 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1057294 | 2.87704 | 23204.924 | 99.64 |
| ^3B2 | 2 | 0.2310323 | 6.28671 | 50705.737 | 99.11 |
| ^3B2 | 3 | 0.3797896 | 10.33460 | 83354.192 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4000521 | 10.88597 | 87801.297 | 94.74 |
| ^1A2 | 2 | 0.6597504 | 17.95272 | 144798.484 | 0.45 |
| ^1A2 | 3 | 0.7739954 | 21.06148 | 169872.344 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3946668 | 10.73943 | 86619.360 | 99.52 |
| ^3A2 | 2 | 0.6584472 | 17.91726 | 144512.445 | 0.00 |
| ^3A2 | 3 | 0.7739984 | 21.06157 | 169873.022 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3367675476
2 ^1A1 -7.2013359212
3 ^1A1 -7.1872115719
1 ^3A1 -7.3618465626
2 ^3A1 -7.2294620257
3 ^3A1 -7.1914537124
1 ^1B1 -7.2784121196
2 ^1B1 -7.1787096894
3 ^1B1 -6.9980191076
1 ^3B1 -7.3178755809
2 ^3B1 -7.1925726528
3 ^3B1 -7.0438153483
1 ^1B2 -7.2784121196
2 ^1B2 -7.1787096894
3 ^1B2 -6.9980191076
1 ^3B2 -7.3178755809
2 ^3B2 -7.1925726528
3 ^3B2 -7.0438153483
1 ^1A2 -7.0235528442
2 ^1A2 -6.7638545509
3 ^1A2 -6.6496096386
1 ^3A2 -7.0289381481
2 ^3A2 -6.7651578399
3 ^3A2 -6.6496065455
Total SCF energy: -7.3876810337
Total RSTAR energy: -7.4236049933
Total CCSD energy: -7.4363998448
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0801495 | 2.18098 | 17590.781 | 90.68 |
| ^1A1 | 2 | 0.2143290 | 5.83219 | 47039.775 | 90.97 |
| ^1A1 | 3 | 0.2289766 | 6.23077 | 50254.556 | 89.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0639312 | 1.73966 | 14031.271 | 99.03 |
| ^3A1 | 2 | 0.1899605 | 5.16909 | 41691.513 | 97.65 |
| ^3A1 | 3 | 0.2266394 | 6.16717 | 49741.605 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1352942 | 3.68154 | 29693.642 | 87.65 |
| ^1B1 | 2 | 0.2385134 | 6.49028 | 52347.637 | 89.38 |
| ^1B1 | 3 | 0.4155981 | 11.30900 | 91213.243 | 88.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1057651 | 2.87802 | 23212.759 | 98.39 |
| ^3B1 | 2 | 0.2253902 | 6.13318 | 49467.433 | 97.31 |
| ^3B1 | 3 | 0.3676924 | 10.00542 | 80699.160 | 42.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1352942 | 3.68154 | 29693.642 | 87.65 |
| ^1B2 | 2 | 0.2385134 | 6.49028 | 52347.637 | 89.38 |
| ^1B2 | 3 | 0.4155981 | 11.30900 | 91213.243 | 88.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1057651 | 2.87802 | 23212.759 | 98.39 |
| ^3B2 | 2 | 0.2253902 | 6.13318 | 49467.433 | 97.31 |
| ^3B2 | 3 | 0.3676924 | 10.00542 | 80699.160 | 42.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3680057 | 10.01394 | 80767.913 | 63.11 |
| ^1A2 | 2 | 0.4456892 | 12.12782 | 97817.472 | 23.72 |
| ^1A2 | 3 | 0.5454839 | 14.84337 | 119719.879 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3877073 | 10.55005 | 85091.915 | 97.47 |
| ^3A2 | 2 | 0.4048286 | 11.01595 | 88849.613 | 0.00 |
| ^3A2 | 3 | 0.5503469 | 14.97570 | 120787.184 | 0.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3562503483
2 ^1A1 -7.2220708565
3 ^1A1 -7.2074232360
1 ^3A1 -7.3724686695
2 ^3A1 -7.2464393325
3 ^3A1 -7.2097604129
1 ^1B1 -7.3011056571
2 ^1B1 -7.1978864587
3 ^1B1 -7.0208017272
1 ^3B1 -7.3306347304
2 ^3B1 -7.2110096336
3 ^3B1 -7.0687074128
1 ^1B2 -7.3011056571
2 ^1B2 -7.1978864587
3 ^1B2 -7.0208017272
1 ^3B2 -7.3306347304
2 ^3B2 -7.2110096336
3 ^3B2 -7.0687074128
1 ^1A2 -7.0683941533
2 ^1A2 -6.9907106435
3 ^1A2 -6.8909159347
1 ^3A2 -7.0486925483
2 ^3A2 -7.0315712185
3 ^3A2 -6.8860529345
Total SCF energy: -7.3876810337
Total RSTAR energy: -7.4363998448
Total CC3 energy: -7.4365665180
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0796081 | 2.16625 | 17471.953 | 90.39 |
| ^1A1 | 2 | 0.2139831 | 5.82278 | 46963.854 | 90.73 |
| ^1A1 | 3 | 0.2286625 | 6.22222 | 50185.624 | 89.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0638690 | 1.73796 | 14017.626 | 99.01 |
| ^3A1 | 2 | 0.1897828 | 5.16425 | 41652.511 | 97.58 |
| ^3A1 | 3 | 0.2263610 | 6.15960 | 49680.499 | 97.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1348244 | 3.66876 | 29590.537 | 87.30 |
| ^1B1 | 2 | 0.2381509 | 6.48042 | 52268.083 | 89.08 |
| ^1B1 | 3 | 0.4109870 | 11.18352 | 90201.218 | 8.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1055911 | 2.87328 | 23174.570 | 98.34 |
| ^3B1 | 2 | 0.2251124 | 6.12562 | 49406.456 | 97.23 |
| ^3B1 | 3 | 0.3602907 | 9.80401 | 79074.675 | 20.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1348244 | 3.66876 | 29590.537 | 87.30 |
| ^1B2 | 2 | 0.2381509 | 6.48042 | 52268.083 | 89.08 |
| ^1B2 | 3 | 0.4109870 | 11.18352 | 90201.218 | 8.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1055911 | 2.87328 | 23174.570 | 98.34 |
| ^3B2 | 2 | 0.2251124 | 6.12562 | 49406.456 | 97.23 |
| ^3B2 | 3 | 0.3602907 | 9.80401 | 79074.675 | 20.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3656543 | 9.94996 | 80251.847 | 59.80 |
| ^1A2 | 2 | 0.4402643 | 11.98020 | 96626.841 | 26.63 |
| ^1A2 | 3 | 0.5381741 | 14.64446 | 118115.565 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3874317 | 10.54255 | 85031.438 | 97.38 |
| ^3A2 | 2 | 0.3977057 | 10.82212 | 87286.303 | 0.00 |
| ^3A2 | 3 | 0.5430536 | 14.77724 | 119186.487 | 0.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3569584441
2 ^1A1 -7.2225834511
3 ^1A1 -7.2079039866
1 ^3A1 -7.3726975143
2 ^3A1 -7.2467837130
3 ^3A1 -7.2102055074
1 ^1B1 -7.3017421103
2 ^1B1 -7.1984156065
3 ^1B1 -7.0255795261
1 ^3B1 -7.3309754057
2 ^3B1 -7.2114541403
3 ^3B1 -7.0762757837
1 ^1B2 -7.3017421103
2 ^1B2 -7.1984156065
3 ^1B2 -7.0255795261
1 ^3B2 -7.3309754057
2 ^3B2 -7.2114541403
3 ^3B2 -7.0762757837
1 ^1A2 -7.0709121932
2 ^1A2 -6.9963022301
3 ^1A2 -6.8983924010
1 ^3A2 -7.0491347770
2 ^3A2 -7.0388608531
3 ^3A2 -6.8935129201
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 261.393 39.674
Date and time (Linux) : Wed Oct 9 17:18:54 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 22 seconds
Total wall time used in DALTON: 39.73 seconds
Date and time (Linux) : Wed Oct 9 17:18:54 2019
Host name : nazare086.cluster
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