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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-12.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 17:18:39 2019
Host name : nazare064.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 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 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 -0.15072478 Isotope 1
1 : 0.00000000 0.00000000 1.04927522 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 -0.1507247786
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0492752214
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.355351 0.000000 1.000000 0.000000
IC 0.355351 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1422194.98 MHz ( 47.439318 cm-1)
@ Nuclear repulsion energy : 2.500000000000 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 0.59710089 1.51767897 5.06243213
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: 0.04 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
-2.600267 -0.480772 -0.151549 -0.071412
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 17:18:39 2019
Host name : nazare064.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 -7.42401734250 1.04D+00 -7.42D+00 2 0 0 0
Virial theorem: -V/T = 1.805566
@ MULPOP Li 0.46; H -0.46;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.48872850826 2.25D-01 -6.47D-02 2 0 0 0
Virial theorem: -V/T = 1.858816
@ MULPOP Li -0.67; H 0.67;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.49665362899 6.20D-02 -7.93D-03 2 0 0 0
Virial theorem: -V/T = 1.867328
@ MULPOP Li -0.93; H 0.93;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.49849731576 2.82D-02 -1.84D-03 2 0 0 0
Virial theorem: -V/T = 1.868550
@ MULPOP Li -0.96; H 0.96;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.49913040689 6.79D-03 -6.33D-04 2 0 0 0
Virial theorem: -V/T = 1.868864
@ MULPOP Li -0.97; H 0.97;
-----------------------------------------------------------------------------
@ 6 -7.49917645039 1.45D-03 -4.60D-05 2 0 0 0
Virial theorem: -V/T = 1.868878
@ MULPOP Li -0.97; H 0.97;
-----------------------------------------------------------------------------
@ 7 -7.49917839938 1.14D-04 -1.95D-06 2 0 0 0
Virial theorem: -V/T = 1.868904
@ MULPOP Li -0.97; H 0.97;
-----------------------------------------------------------------------------
@ 8 -7.49917840478 1.35D-05 -5.40D-09 2 0 0 0
Virial theorem: -V/T = 1.868905
@ MULPOP Li -0.97; H 0.97;
-----------------------------------------------------------------------------
@ 9 -7.49917840483 1.79D-06 -4.90D-11 2 0 0 0
Virial theorem: -V/T = 1.868906
@ MULPOP Li -0.97; H 0.97;
-----------------------------------------------------------------------------
@ 10 -7.49917840483 3.72D-07 -8.60D-13 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.499178404829 3.72D-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 -2.63733808 -0.29471246 0.00097525 0.08876938 0.13411018
0.35030371 0.36959419 0.64793686 0.81747066 1.63129507
3.29096513
2 B1 0.04373098 0.16495240 0.36880107 1.57076713
3 B2 0.04373098 0.16495240 0.36880107 1.57076713
4 A2 0.36959419
E(LUMO) : 0.00097525 au (symmetry 1)
- E(HOMO) : -0.29471246 au (symmetry 1)
------------------------------------------
gap : 0.29568771 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.499178404829
@ Nuclear repulsion: 2.500000000000
@ Electronic energy: -9.999178404829
@ Final gradient norm: 0.000000372181
Date and time (Linux) : Wed Oct 9 17:18:39 2019
Host name : nazare064.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 1.0131 0.0768 -0.0577 0.0999 -0.1369 0.0618 0.0000
2 Li :s 0.0832 1.1233 -0.0616 0.3336 -0.7742 0.2834 0.0000
3 Li :s -0.0250 -0.0871 0.8834 -0.6116 1.5558 0.1817 -0.0000
4 Li :pz 0.0393 0.6479 -0.2893 0.6798 0.7702 -0.0703 0.0000
5 Li :pz -0.0028 -0.1111 -0.4403 -1.1333 -0.3019 0.1217 -0.0000
6 Li :dxx 0.0014 -0.0590 -0.0357 -0.0271 -0.1401 -0.3741 -0.5000
7 Li :dyy 0.0014 -0.0590 -0.0357 -0.0271 -0.1401 -0.3741 0.5000
8 Li :dzz 0.0099 -0.0063 -0.0041 0.0231 -0.1759 0.4795 -0.0000
9 H :s 0.1408 0.9220 -0.2460 0.2482 -0.1586 0.2794 -0.0000
10 H :s -0.1976 -0.9160 0.1236 -0.2358 -0.2769 -0.4707 -0.0000
11 H :pz -0.0157 -0.0208 0.0182 -0.0275 0.0450 -0.0256 -0.0000
Orbital 8 9 10 11
1 Li :s -0.2135 -0.1520 -3.7010 5.6572
2 Li :s -1.9933 -0.2965 -10.6954 12.3201
3 Li :s -0.6418 0.4037 1.3428 -1.4147
4 Li :pz 0.5977 -0.1011 -2.7735 2.8162
5 Li :pz -0.2327 -0.2615 0.4984 -0.4837
6 Li :dxx 0.7143 -0.4512 1.4201 -1.6167
7 Li :dyy 0.7143 -0.4512 1.4201 -1.6167
8 Li :dzz 0.9268 -0.3817 0.7165 -1.1882
9 H :s -0.7449 -2.6577 -0.2255 -0.6408
10 H :s 0.1704 4.0346 6.1591 -6.3966
11 H :pz -0.0793 0.0785 1.1702 0.7740
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.1013 -1.2749 0.1156 -0.5454
2 Li :px 0.9297 0.8897 -0.0271 0.2431
3 Li :dxz -0.0581 0.0833 0.9961 -0.2879
4 H :px 0.0208 0.0033 -0.0042 1.1285
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.1013 -1.2749 0.1156 -0.5454
2 Li :py 0.9297 0.8897 -0.0271 0.2431
3 Li :dyz -0.0581 0.0833 0.9961 -0.2879
4 H :py 0.0208 0.0033 -0.0042 1.1285
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 17:18:39 2019
Host name : nazare064.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 : -7.5345725084701778
Iter. 1: Coupled cluster CC2 energy : -7.5345707352626361
Iter. 2: Coupled cluster CC2 energy : -7.5347133735862855
Iter. 3: Coupled cluster CC2 energy : -7.5347224130411616
Iter. 4: Coupled cluster CC2 energy : -7.5347176596218786
Iter. 5: Coupled cluster CC2 energy : -7.5347188097369759
Iter. 6: Coupled cluster CC2 energy : -7.5347189133472954
Iter. 7: Coupled cluster CC2 energy : -7.5347187838123491
Iter. 8: Coupled cluster CC2 energy : -7.5347187841297547
CC2 energy converged to within 0.10D-07 is -7.534718784130
Final 2-norm of the CC vector function: 1.07716043D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4991784048
Total MP2 energy: -7.5345725085
Total CC2 energy: -7.5347187841
+--------------------------------------------+
! 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 0.0991426403 2.6978084759
2 0.2290130303 6.2317615556
3 0.2451076499 6.6697184329
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.435576143861825
@@ 1 2 -7.305705753866525
@@ 1 3 -7.289611134279584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2149 %
Double Excitation Contribution : 2.7851 %
||T1||/||T2|| : 5.9081
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 | | 0.902071 |
| 1 1 | 3 2 | 12 | | -0.342137 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.076268 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.086445 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.070803 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.051807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197195
Printed all double excitations greater than 0.033377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0475 %
Double Excitation Contribution : 2.9525 %
||T1||/||T2|| : 5.7332
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 | | 0.198888 |
| 1 1 | 2 2 | 11 | | 0.964387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.045515 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.104370 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.037861 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.052372 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.069598 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.043811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9548 %
Double Excitation Contribution : 4.0452 %
||T1||/||T2|| : 4.8704
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 | | 0.332938 |
| 1 1 | 3 2 | 12 | | 0.915025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.047759 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.054018 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.097407 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.096537 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.069971 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.060314 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.048189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040226
--------------------------
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 0.0762636513 2.0752395178
2 0.1995648824 5.4304366908
3 0.2424959403 6.5986502012
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.458455132792466
@@ 1 2 -7.335153901694012
@@ 1 3 -7.292222843817108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5935 %
Double Excitation Contribution (+/-): 0.0071 % / 0.3994 %
||T1||/||T2|| : 15.6519
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 | | 0.871766 |
| 1 1 | 2 2 | 11 | | -0.355163 |
| 1 1 | 3 2 | 12 | | -0.285248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.026565 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.012811 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.032536 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.025569 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.021021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199593
Printed all double excitations greater than 0.012752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3194 %
Double Excitation Contribution (+/-): 0.0038 % / 0.6767 %
||T1||/||T2|| : 12.0805
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 | | 0.273197 |
| 1 1 | 2 2 | 11 | | 0.883779 |
| 1 1 | 3 2 | 12 | | -0.325100 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052970 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.024764 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.036359 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.026477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1390 %
Double Excitation Contribution (+/-): 0.0062 % / 0.8548 %
||T1||/||T2|| : 10.7306
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 | | 0.381171 |
| 1 1 | 2 2 | 11 | | 0.202414 |
| 1 1 | 3 2 | 12 | | 0.890437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041470 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.029360 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.020647 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.042890 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.034508 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.031012 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.020703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018558
*******************************************************************************
--------------------------
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 0.1540985971 4.1932361319
2 0.2544380552 6.9236116767
3 0.4330084104 11.7827582224
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.380620187029522
@@ 2 2 -7.280280728965481
@@ 2 3 -7.101710373699220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8597 %
Double Excitation Contribution : 4.1403 %
||T1||/||T2|| : 4.8118
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 | | 0.870056 |
| 2 1 | 2 2 | 6 | | -0.448781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.095021 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097453 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.077755 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.065002 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.047150 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.042669 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3587 %
Double Excitation Contribution : 3.6413 %
||T1||/||T2|| : 5.1442
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 | | 0.443296 |
| 2 1 | 2 2 | 6 | | 0.875517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.055539 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.072191 |
| 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.041092 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.047213 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.071399 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069584 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.074270 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.045845 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.046218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0266 %
Double Excitation Contribution : 2.9734 %
||T1||/||T2|| : 5.7124
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 | | -0.984892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.044420 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.040319 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.054422 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.077893 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.054938 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.075960 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034487
*******************************************************************************
--------------------------
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 0.1184085266 3.2220599099
2 0.2397778127 6.5246861876
3 0.3882095488 10.5637191865
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.416310257572778
@@ 2 2 -7.294940971385647
@@ 2 3 -7.146509235326330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6008 %
Double Excitation Contribution (+/-): 0.0045 % / 0.3947 %
||T1||/||T2|| : 15.7956
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 | | 0.762481 |
| 2 1 | 2 2 | 6 | | -0.619440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023115 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.029948 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.021981 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.024508 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.017971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199600
Printed all double excitations greater than 0.012636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1101 %
Double Excitation Contribution (+/-): 0.0045 % / 0.8854 %
||T1||/||T2|| : 10.5531
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 | | 0.632656 |
| 2 1 | 2 2 | 6 | | 0.757883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.035311 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041649 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028121 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030667 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021480 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028638 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032603 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.022337 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4788 %
Double Excitation Contribution (+/-): 0.0050 % / 0.5162 %
||T1||/||T2|| : 13.8151
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 | | -0.975460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.015228 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033609 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.033850 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.028577 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.024649 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.019299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014439
*******************************************************************************
--------------------------
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 0.1540985971 4.1932361319
2 0.2544380552 6.9236116767
3 0.4330084104 11.7827582224
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.380620187029521
@@ 3 2 -7.280280728965481
@@ 3 3 -7.101710373699220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8597 %
Double Excitation Contribution : 4.1403 %
||T1||/||T2|| : 4.8118
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 | | 0.870056 |
| 3 1 | 2 2 | 6 | | -0.448781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.095021 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097453 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.077755 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.065002 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.047150 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.042669 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3587 %
Double Excitation Contribution : 3.6413 %
||T1||/||T2|| : 5.1442
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 | | 0.443296 |
| 3 1 | 2 2 | 6 | | 0.875517 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.055539 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.072191 |
| 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.041092 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.047213 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.071399 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069584 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.074270 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.045845 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.046218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0266 %
Double Excitation Contribution : 2.9734 %
||T1||/||T2|| : 5.7124
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 | | -0.984892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.044420 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.040319 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.054422 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.077893 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.054938 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.075960 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034487
*******************************************************************************
--------------------------
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 0.1184085266 3.2220599099
2 0.2397778127 6.5246861876
3 0.3882095488 10.5637191865
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.416310257572778
@@ 3 2 -7.294940971385645
@@ 3 3 -7.146509235326331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6008 %
Double Excitation Contribution (+/-): 0.0045 % / 0.3947 %
||T1||/||T2|| : 15.7956
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 | | 0.762481 |
| 3 1 | 2 2 | 6 | | -0.619440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023115 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.029948 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.021981 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.024508 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.017971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199600
Printed all double excitations greater than 0.012636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1101 %
Double Excitation Contribution (+/-): 0.0045 % / 0.8854 %
||T1||/||T2|| : 10.5531
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 | | 0.632656 |
| 3 1 | 2 2 | 6 | | 0.757883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.035311 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041649 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028121 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030667 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021480 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028638 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032603 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.022337 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4788 %
Double Excitation Contribution (+/-): 0.0050 % / 0.5162 %
||T1||/||T2|| : 13.8151
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 | | -0.975460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.015228 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033609 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.033850 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.028577 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.024649 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.019299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014439
*******************************************************************************
--------------------------
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 0.4091768107 11.1342674046
2 0.6778843653 18.4461719133
3 0.7981083009 21.7176316167
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.125541973473379
@@ 4 2 -6.856834418858551
@@ 4 3 -6.736610483237882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0931 %
Double Excitation Contribution : 4.9069 %
||T1||/||T2|| : 4.4022
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 | | 0.975151 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.062681 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.057886 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.057886 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.070965 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.083981 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.085355 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.088474 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.063647 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.049648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3347 %
Double Excitation Contribution : 99.6653 %
||T1||/||T2|| : 0.0579
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 | | 0.057852 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.011570
Printed all double excitations greater than 0.199665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7176 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 0.4044001370 11.0042875017
2 0.6768868725 18.4190287532
3 0.7981113530 21.7177146688
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.130318647158743
@@ 4 2 -6.857831911668388
@@ 4 3 -6.736607431130835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4924 %
Double Excitation Contribution (+/-): 0.0045 % / 0.5031 %
||T1||/||T2|| : 13.9995
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 | | 0.997454 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.031059 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.036388 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.030778 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.028222 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.023615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4190 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 : 21.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0032 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9968 %
||T1||/||T2|| : 0.0057
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 | | -0.005694 |
+-----------------------------------------------------------------------------+
| 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 0.001139
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 : -7.5347187841297547
Iter. 1: Coupled cluster CCSD energy : -7.5429449298736007
Iter. 2: Coupled cluster CCSD energy : -7.5467509138249973
Iter. 3: Coupled cluster CCSD energy : -7.5469092933080608
Iter. 4: Coupled cluster CCSD energy : -7.5469916113634072
Iter. 5: Coupled cluster CCSD energy : -7.5469961250293434
Iter. 6: Coupled cluster CCSD energy : -7.5470054823775001
Iter. 7: Coupled cluster CCSD energy : -7.5470105533323384
Iter. 8: Coupled cluster CCSD energy : -7.5470096963748725
Iter. 9: Coupled cluster CCSD energy : -7.5470096452203208
Iter. 10: Coupled cluster CCSD energy : -7.5470095600626488
Iter. 11: Coupled cluster CCSD energy : -7.5470095386014524
Iter. 12: Coupled cluster CCSD energy : -7.5470095451890158
CCSD energy converged to within 0.10D-07 is -7.547009545189
Final 2-norm of the CC vector function: 5.40457503D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4991784048
Total RSTAR energy: -7.5347187841
Total CCSD energy: -7.5470095452
+--------------------------------------------+
! 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 0.0922944527 2.5114598122
2 0.2200370113 5.9875116553
3 0.2386936585 6.4951848489
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.454715092513262
@@ 1 2 -7.326972533872413
@@ 1 3 -7.308315886726643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2332 %
Double Excitation Contribution : 8.7668 %
||T1||/||T2|| : 3.2259
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 | | 0.874976 |
| 1 1 | 3 2 | 12 | | -0.326422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.128454 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.165205 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121551 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083789 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191032
Printed all double excitations greater than 0.059218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2166 %
Double Excitation Contribution : 8.7834 %
||T1||/||T2|| : 3.2226
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 | | 0.931210 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.113563 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.169635 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.095269 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.120149 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191015
Printed all double excitations greater than 0.059274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6374 %
Double Excitation Contribution : 9.3626 %
||T1||/||T2|| : 3.1114
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 | | 0.336694 |
| 1 1 | 3 2 | 12 | | 0.880040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.064458 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.073483 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.132093 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065712 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.145020 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112863 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.097321 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.097801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.190407
Printed all double excitations greater than 0.061197
--------------------------
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 0.0772162026 2.1011597556
2 0.1955353706 5.3207880958
3 0.2368611314 6.4453192515
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.469793342610778
@@ 1 2 -7.351474174596182
@@ 1 3 -7.310148413766884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9435 %
Double Excitation Contribution (+/-): 0.0080 % / 1.0484 %
||T1||/||T2|| : 9.6776
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 | | 0.877893 |
| 1 1 | 2 2 | 11 | | -0.331299 |
| 1 1 | 3 2 | 12 | | -0.290741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.046899 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048171 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043200 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9222 %
Double Excitation Contribution (+/-): 0.0028 % / 2.0751 %
||T1||/||T2|| : 6.8649
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 | | 0.230401 |
| 1 1 | 2 2 | 11 | | 0.895252 |
| 1 1 | 3 2 | 12 | | -0.308723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.092878 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.029077 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044904 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.051406 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5618 %
Double Excitation Contribution (+/-): 0.0057 % / 2.4325 %
||T1||/||T2|| : 6.3256
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 | | 0.373178 |
| 1 1 | 2 2 | 11 | | 0.203471 |
| 1 1 | 3 2 | 12 | | 0.885209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055581 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.066207 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.034825 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072338 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055644 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.049211 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031230
*******************************************************************************
--------------------------
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 0.1446087156 3.9350033210
2 0.2480171998 6.7488913138
3 0.4224486340 11.4954120897
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.402400829564818
@@ 2 2 -7.298992345411565
@@ 2 3 -7.124560911153742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8426 %
Double Excitation Contribution : 11.1574 %
||T1||/||T2|| : 2.8218
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 | | 0.834780 |
| 2 1 | 2 2 | 6 | | -0.437246 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.148680 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157808 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.113356 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101282 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105745 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.091273 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.081074 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.188513
Printed all double excitations greater than 0.066805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2976 %
Double Excitation Contribution : 9.7024 %
||T1||/||T2|| : 3.0507
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 | | 0.438971 |
| 2 1 | 2 2 | 6 | | 0.842565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.066582 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.092376 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074408 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.062619 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.141326 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131991 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118045 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077255 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.190050
Printed all double excitations greater than 0.062297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6467 %
Double Excitation Contribution : 10.3533 %
||T1||/||T2|| : 2.9426
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 | | -0.946163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.135796 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.178255 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.103707 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127204 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.133816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.189364
Printed all double excitations greater than 0.064353
*******************************************************************************
--------------------------
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 0.1173888223 3.1943123452
2 0.2343142334 6.3760146309
3 0.3824638553 10.4073709140
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.429620722903381
@@ 2 2 -7.312695311787952
@@ 2 3 -7.164545689852333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4324 %
Double Excitation Contribution (+/-): 0.0045 % / 1.5631 %
||T1||/||T2|| : 7.9241
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 | | 0.773339 |
| 2 1 | 2 2 | 6 | | -0.599227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.051753 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059681 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040542 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041956 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040461 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030108 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5642 %
Double Excitation Contribution (+/-): 0.0036 % / 2.4321 %
||T1||/||T2|| : 6.3289
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 | | 0.775618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.055058 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061823 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042263 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046178 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047528 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.052978 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059810 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039047 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038099 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5622 %
Double Excitation Contribution (+/-): 0.0047 % / 2.4331 %
||T1||/||T2|| : 6.3262
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 | | -0.968493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.089041 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.078392 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051629 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043381 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031227
*******************************************************************************
--------------------------
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 0.1446087156 3.9350033210
2 0.2480171998 6.7488913138
3 0.4224486340 11.4954120897
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.402400829564815
@@ 3 2 -7.298992345411565
@@ 3 3 -7.124560911153743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8426 %
Double Excitation Contribution : 11.1574 %
||T1||/||T2|| : 2.8218
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 | | 0.834780 |
| 3 1 | 2 2 | 6 | | -0.437246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.148680 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157808 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.113356 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101282 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105745 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.091273 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.081074 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.188513
Printed all double excitations greater than 0.066805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2976 %
Double Excitation Contribution : 9.7024 %
||T1||/||T2|| : 3.0507
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 | | 0.438971 |
| 3 1 | 2 2 | 6 | | 0.842565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.066582 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.092376 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074408 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.062619 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.141326 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131991 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118045 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077255 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.190050
Printed all double excitations greater than 0.062297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6467 %
Double Excitation Contribution : 10.3533 %
||T1||/||T2|| : 2.9426
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 | | -0.946163 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.135796 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.178255 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.103707 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127204 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.133816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.189364
Printed all double excitations greater than 0.064353
*******************************************************************************
--------------------------
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 0.1173888223 3.1943123452
2 0.2343142334 6.3760146309
3 0.3824638553 10.4073709140
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.429620722903381
@@ 3 2 -7.312695311787951
@@ 3 3 -7.164545689852334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4324 %
Double Excitation Contribution (+/-): 0.0045 % / 1.5631 %
||T1||/||T2|| : 7.9241
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 | | 0.773339 |
| 3 1 | 2 2 | 6 | | -0.599227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.051753 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059681 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040542 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041956 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040461 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030108 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5642 %
Double Excitation Contribution (+/-): 0.0036 % / 2.4321 %
||T1||/||T2|| : 6.3289
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 | | 0.775618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.055058 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061823 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042263 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046178 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047528 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.052978 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059810 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039047 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038099 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5622 %
Double Excitation Contribution (+/-): 0.0047 % / 2.4331 %
||T1||/||T2|| : 6.3262
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 | | -0.968493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.089041 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.078392 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051629 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043381 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031227
*******************************************************************************
--------------------------
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 0.3859570252 10.5024249015
2 0.4769904190 12.9795695571
3 0.5842121681 15.8972217661
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.161052519980853
@@ 4 2 -7.070019126143138
@@ 4 3 -6.962797377096896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6355 %
Double Excitation Contribution : 24.3645 %
||T1||/||T2|| : 1.7619
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 | | 0.869682 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.154006 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.192025 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.192025 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.224994 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.108597 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.108597 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104350 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.126455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.173937
Printed all double excitations greater than 0.098721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5434 %
Double Excitation Contribution : 87.4566 %
||T1||/||T2|| : 0.3787
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 | | -0.354167 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.417573 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.437146 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.437146 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.368550 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.205550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.070833
Printed all double excitations greater than 0.187036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8972 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 | -0.664833 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.213411 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.664833 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.213411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
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 0.3970918007 10.8054175561
2 0.4451556684 12.1133019252
3 0.5890885278 16.0299142649
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.149917744466588
@@ 4 2 -7.101853876820270
@@ 4 3 -6.957921017344120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6906 %
Double Excitation Contribution (+/-): 0.0038 % / 2.3056 %
||T1||/||T2|| : 6.5039
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 | | 0.988382 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.075895 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.082600 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058911 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.051847 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.054860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0136 % / 99.9864 %
||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 | 0.424718 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.475072 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.475069 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.471381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
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 : 16.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4433 %
Double Excitation Contribution (+/-): 0.0065 % / 99.5502 %
||T1||/||T2|| : 0.0667
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 | | -0.066577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.662336 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.209879 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.662328 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.209840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.013316
Printed all double excitations greater than 0.199556
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 : -7.5470095451890158
Iter. 1: Coupled cluster CC3 energy : -7.5471086208312155
Iter. 2: Coupled cluster CC3 energy : -7.5471347020822774
Iter. 3: Coupled cluster CC3 energy : -7.5471450910234701
Iter. 4: Coupled cluster CC3 energy : -7.5471463543583921
Iter. 5: Coupled cluster CC3 energy : -7.5471465417112498
Iter. 6: Coupled cluster CC3 energy : -7.5471465734632019
Iter. 7: Coupled cluster CC3 energy : -7.5471466367357039
Iter. 8: Coupled cluster CC3 energy : -7.5471466768747408
Iter. 9: Coupled cluster CC3 energy : -7.5471466815139250
CC3 energy converged to within 0.10D-07 is -7.547146681514
Final 2-norm of the CC vector function: 2.97701713D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4991784048
Total RSTAR energy: -7.5470095452
Total CC3 energy: -7.5471466815
+--------------------------------------------+
! 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= 0.238694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0918447569 2.4992229682
2 0.2197684121 5.9802026985
3 0.2384766710 6.4892803205
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.455301924595493
@@ 1 2 -7.327378269426798
@@ 1 3 -7.308670010483294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9921 %
Double Excitation Contribution : 9.0079 %
||T1||/||T2|| : 3.1783
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 | | 0.873658 |
| 1 1 | 3 2 | 12 | | -0.325776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.130847 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167989 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123103 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083892 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.190780
Printed all double excitations greater than 0.060026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0319 %
Double Excitation Contribution : 8.9681 %
||T1||/||T2|| : 3.1860
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 | | 0.929821 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.115905 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.171725 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096158 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.120749 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.190821
Printed all double excitations greater than 0.059893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4359 %
Double Excitation Contribution : 9.5641 %
||T1||/||T2|| : 3.0750
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 | | 0.336438 |
| 1 1 | 3 2 | 12 | | 0.879085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.065503 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.074690 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.134211 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066345 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.146797 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.114127 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.097604 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.098138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.190196
Printed all double excitations greater than 0.061852
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= 0.238477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091845 2.499223
2 0.219768 5.980203
3 0.238477 6.489281
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 -7.308669999477866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9921 %
Double Excitation Contribution : 9.0079 %
||T1||/||T2|| : 3.1783
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 | | 0.873658 |
| 1 1 | 3 2 | 12 | | -0.325776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.130847 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167989 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123103 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083892 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.190780
Printed all double excitations greater than 0.060026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0319 %
Double Excitation Contribution : 8.9681 %
||T1||/||T2|| : 3.1860
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 | | 0.929821 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.115905 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.171725 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096158 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.120749 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.190821
Printed all double excitations greater than 0.059893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4359 %
Double Excitation Contribution : 9.5641 %
||T1||/||T2|| : 3.0750
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 | | 0.336438 |
| 1 1 | 3 2 | 12 | | 0.879085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.065503 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.074690 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.134211 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066345 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.146797 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.114127 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.097604 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.098138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.190196
Printed all double excitations greater than 0.061852
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= 0.219768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091846 2.499262
2 0.219769 5.980224
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 -7.327377494783128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9921 %
Double Excitation Contribution : 9.0079 %
||T1||/||T2|| : 3.1783
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 | | 0.873658 |
| 1 1 | 3 2 | 12 | | -0.325777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.130847 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167988 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123103 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083892 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.190780
Printed all double excitations greater than 0.060026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0319 %
Double Excitation Contribution : 8.9681 %
||T1||/||T2|| : 3.1860
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 | | 0.929821 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.115905 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.171725 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096158 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.120750 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.190821
Printed all double excitations greater than 0.059893
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.091846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091858 2.499585
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.455288620433862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9975 %
Double Excitation Contribution : 9.0025 %
||T1||/||T2|| : 3.1793
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 | | 0.873688 |
| 1 1 | 3 2 | 12 | | -0.325784 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.130780 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167924 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123077 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.083892 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.087747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.190785
Printed all double excitations greater than 0.060008
--------------------------
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= 0.236861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0771799322 2.1001727871
2 0.1954352190 5.3180628321
3 0.2366587590 6.4398124172
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.469966749362404
@@ 1 2 -7.351711462525134
@@ 1 3 -7.310487922535509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9212 %
Double Excitation Contribution (+/-): 0.0083 % / 1.0705 %
||T1||/||T2|| : 9.5757
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 | | 0.877831 |
| 1 1 | 2 2 | 11 | | -0.330776 |
| 1 1 | 3 2 | 12 | | -0.291209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.047590 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048778 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043522 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8714 %
Double Excitation Contribution (+/-): 0.0029 % / 2.1257 %
||T1||/||T2|| : 6.7808
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 | | 0.229522 |
| 1 1 | 2 2 | 11 | | 0.895504 |
| 1 1 | 3 2 | 12 | | -0.307751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.094561 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.029807 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045342 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.051561 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4995 %
Double Excitation Contribution (+/-): 0.0059 % / 2.4946 %
||T1||/||T2|| : 6.2443
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 | | 0.373200 |
| 1 1 | 2 2 | 11 | | 0.203252 |
| 1 1 | 3 2 | 12 | | 0.884913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056331 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.067715 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035148 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073436 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056349 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.049452 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197484
Printed all double excitations greater than 0.031626
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= 0.236659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077180 2.100173
2 0.195435 5.318063
3 0.236659 6.439812
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 -7.310487924665887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9212 %
Double Excitation Contribution (+/-): 0.0083 % / 1.0705 %
||T1||/||T2|| : 9.5757
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 | | 0.877831 |
| 1 1 | 2 2 | 11 | | -0.330776 |
| 1 1 | 3 2 | 12 | | -0.291209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.047590 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048778 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043522 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8714 %
Double Excitation Contribution (+/-): 0.0029 % / 2.1257 %
||T1||/||T2|| : 6.7808
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 | | 0.229522 |
| 1 1 | 2 2 | 11 | | 0.895504 |
| 1 1 | 3 2 | 12 | | -0.307751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.094561 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.029807 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045342 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.051561 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4995 %
Double Excitation Contribution (+/-): 0.0059 % / 2.4946 %
||T1||/||T2|| : 6.2443
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 | | 0.373200 |
| 1 1 | 2 2 | 11 | | 0.203252 |
| 1 1 | 3 2 | 12 | | 0.884913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056331 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.067715 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035148 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073436 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056349 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.049452 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197484
Printed all double excitations greater than 0.031626
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= 0.195435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077179 2.100153
2 0.195435 5.318054
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 -7.351711793140440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9212 %
Double Excitation Contribution (+/-): 0.0083 % / 1.0705 %
||T1||/||T2|| : 9.5757
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 | | 0.877832 |
| 1 1 | 2 2 | 11 | | -0.330775 |
| 1 1 | 3 2 | 12 | | -0.291209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.047590 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048778 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043522 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8714 %
Double Excitation Contribution (+/-): 0.0029 % / 2.1257 %
||T1||/||T2|| : 6.7808
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 | | 0.229519 |
| 1 1 | 2 2 | 11 | | 0.895506 |
| 1 1 | 3 2 | 12 | | -0.307750 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.094560 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.029807 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045342 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.051561 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029179
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.077179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077177 2.100098
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.469969496300800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9212 %
Double Excitation Contribution (+/-): 0.0083 % / 1.0705 %
||T1||/||T2|| : 9.5757
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 | | 0.877832 |
| 1 1 | 2 2 | 11 | | -0.330775 |
| 1 1 | 3 2 | 12 | | -0.291209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.047590 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048778 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.043522 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.039329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020773
*******************************************************************************
--------------------------
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= 0.422449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1442297867 3.9246921395
2 0.2477292479 6.7410557452
3 0.4221989132 11.4886168396
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.402916894846720
@@ 2 2 -7.299417433594849
@@ 2 3 -7.124947768332076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5759 %
Double Excitation Contribution : 11.4241 %
||T1||/||T2|| : 2.7845
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 | | 0.833077 |
| 2 1 | 2 2 | 6 | | -0.437442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151410 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159815 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114279 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101462 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106100 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093415 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082577 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.188230
Printed all double excitations greater than 0.067599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0630 %
Double Excitation Contribution : 9.9370 %
||T1||/||T2|| : 3.0106
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 | | 0.439681 |
| 2 1 | 2 2 | 6 | | 0.840803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067490 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093599 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074981 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144427 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133825 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119013 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.189803
Printed all double excitations greater than 0.063046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3572 %
Double Excitation Contribution : 10.6428 %
||T1||/||T2|| : 2.8976
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 | | -0.944594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139811 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.181464 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104799 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127579 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.134514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.189058
Printed all double excitations greater than 0.065247
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= 0.422199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144230 3.924693
2 0.247729 6.741056
3 0.422199 11.488617
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.124947752774981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5759 %
Double Excitation Contribution : 11.4241 %
||T1||/||T2|| : 2.7845
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 | | 0.833077 |
| 2 1 | 2 2 | 6 | | -0.437442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151410 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159815 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114279 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101462 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106100 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093415 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082577 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.188230
Printed all double excitations greater than 0.067599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0630 %
Double Excitation Contribution : 9.9370 %
||T1||/||T2|| : 3.0106
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 | | 0.439681 |
| 2 1 | 2 2 | 6 | | 0.840803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067490 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093599 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074981 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144427 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133825 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119013 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.189803
Printed all double excitations greater than 0.063046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3572 %
Double Excitation Contribution : 10.6428 %
||T1||/||T2|| : 2.8976
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 | | -0.944594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139811 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.181464 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104799 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127579 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.134514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.189058
Printed all double excitations greater than 0.065247
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= 0.247729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144244 3.925088
2 0.247741 6.741371
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.299405866259854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5830 %
Double Excitation Contribution : 11.4170 %
||T1||/||T2|| : 2.7855
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 | | 0.833125 |
| 2 1 | 2 2 | 6 | | -0.437432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151322 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159759 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114255 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101460 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106105 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093359 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082542 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.188237
Printed all double excitations greater than 0.067578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0688 %
Double Excitation Contribution : 9.9312 %
||T1||/||T2|| : 3.0115
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 | | 0.439663 |
| 2 1 | 2 2 | 6 | | 0.840847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067455 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093561 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074966 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.063043 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144357 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133780 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118989 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.189809
Printed all double excitations greater than 0.063028
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144253 3.925324
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.402893668147742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5830 %
Double Excitation Contribution : 11.4170 %
||T1||/||T2|| : 2.7855
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 | | 0.833125 |
| 2 1 | 2 2 | 6 | | -0.437432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151322 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159759 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114255 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101460 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106105 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093359 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082542 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.188237
Printed all double excitations greater than 0.067578
*******************************************************************************
--------------------------
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= 0.382464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172563613 3.1907078994
2 0.2341172650 6.3706548475
3 0.3821694198 10.3993589168
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.429890320177053
@@ 2 2 -7.313029416534977
@@ 2 3 -7.164977261665563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3892 %
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
||T1||/||T2|| : 7.8156
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 | | 0.773098 |
| 2 1 | 2 2 | 6 | | -0.599207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052863 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060593 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041036 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042153 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040673 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030945 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5054 %
Double Excitation Contribution (+/-): 0.0038 % / 2.4908 %
||T1||/||T2|| : 6.2519
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 | | 0.598086 |
| 2 1 | 2 2 | 6 | | 0.775620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056212 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042739 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046374 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047781 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053921 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039476 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3203 %
Double Excitation Contribution (+/-): 0.0050 % / 2.6748 %
||T1||/||T2|| : 6.0264
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 | | -0.966679 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.094274 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.080751 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.052275 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043362 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032740
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= 0.382169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117256 3.190708
2 0.234117 6.370655
3 0.382169 10.399359
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.164977260513621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3892 %
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
||T1||/||T2|| : 7.8156
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 | | 0.773098 |
| 2 1 | 2 2 | 6 | | -0.599207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052863 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060593 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041036 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042153 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040673 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030945 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5054 %
Double Excitation Contribution (+/-): 0.0038 % / 2.4908 %
||T1||/||T2|| : 6.2519
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 | | 0.598086 |
| 2 1 | 2 2 | 6 | | 0.775620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056212 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042739 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046374 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047781 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053921 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039476 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3203 %
Double Excitation Contribution (+/-): 0.0050 % / 2.6748 %
||T1||/||T2|| : 6.0264
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 | | -0.966679 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.094274 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.080751 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.052275 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043362 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032740
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= 0.234117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117256 3.190709
2 0.234117 6.370637
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.313030078371062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3892 %
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
||T1||/||T2|| : 7.8155
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 | | 0.773105 |
| 2 1 | 2 2 | 6 | | -0.599198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052864 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060594 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041037 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042154 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040674 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030944 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5054 %
Double Excitation Contribution (+/-): 0.0038 % / 2.4908 %
||T1||/||T2|| : 6.2519
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 | | 0.598076 |
| 2 1 | 2 2 | 6 | | 0.775627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056211 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042738 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046373 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047780 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053922 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039477 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031589
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117257 3.190712
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.429890176922525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3892 %
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
||T1||/||T2|| : 7.8155
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 | | 0.773105 |
| 2 1 | 2 2 | 6 | | -0.599198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052864 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060594 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041037 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042154 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040674 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030944 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
*******************************************************************************
--------------------------
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= 0.422449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1442297867 3.9246921395
2 0.2477292479 6.7410557452
3 0.4221989132 11.4886168396
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.402916894846721
@@ 3 2 -7.299417433594849
@@ 3 3 -7.124947768332076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5759 %
Double Excitation Contribution : 11.4241 %
||T1||/||T2|| : 2.7845
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 | | 0.833077 |
| 3 1 | 2 2 | 6 | | -0.437442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151410 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159815 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114279 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101462 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106100 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093415 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082577 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.188230
Printed all double excitations greater than 0.067599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0630 %
Double Excitation Contribution : 9.9370 %
||T1||/||T2|| : 3.0106
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 | | 0.439681 |
| 3 1 | 2 2 | 6 | | 0.840803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067490 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093599 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074981 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144427 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133825 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119013 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.189803
Printed all double excitations greater than 0.063046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3572 %
Double Excitation Contribution : 10.6428 %
||T1||/||T2|| : 2.8976
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 | | -0.944594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139811 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.181464 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104799 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127579 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.134514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.189058
Printed all double excitations greater than 0.065247
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= 0.422199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144230 3.924693
2 0.247729 6.741056
3 0.422199 11.488617
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.124947752774981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5759 %
Double Excitation Contribution : 11.4241 %
||T1||/||T2|| : 2.7845
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 | | 0.833077 |
| 3 1 | 2 2 | 6 | | -0.437442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151410 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159815 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114279 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101462 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106100 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093415 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082577 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.188230
Printed all double excitations greater than 0.067599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0630 %
Double Excitation Contribution : 9.9370 %
||T1||/||T2|| : 3.0106
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 | | 0.439681 |
| 3 1 | 2 2 | 6 | | 0.840803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067490 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093599 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074981 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144427 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133825 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119013 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.189803
Printed all double excitations greater than 0.063046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3572 %
Double Excitation Contribution : 10.6428 %
||T1||/||T2|| : 2.8976
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 | | -0.944594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139811 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.181464 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104799 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127579 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.134514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.189058
Printed all double excitations greater than 0.065247
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= 0.247729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144244 3.925088
2 0.247741 6.741371
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.299405866259854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5830 %
Double Excitation Contribution : 11.4170 %
||T1||/||T2|| : 2.7855
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 | | 0.833125 |
| 3 1 | 2 2 | 6 | | -0.437432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151322 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159759 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114255 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101460 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106105 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093359 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082542 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.188237
Printed all double excitations greater than 0.067578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0688 %
Double Excitation Contribution : 9.9312 %
||T1||/||T2|| : 3.0115
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 | | 0.439663 |
| 3 1 | 2 2 | 6 | | 0.840847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.067455 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093561 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074966 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.063043 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.144357 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133780 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118989 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.077362 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.189809
Printed all double excitations greater than 0.063028
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144253 3.925324
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.402893668147742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5830 %
Double Excitation Contribution : 11.4170 %
||T1||/||T2|| : 2.7855
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 | | 0.833125 |
| 3 1 | 2 2 | 6 | | -0.437432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.151322 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.159759 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114255 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.101460 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106105 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.093359 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.082542 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.188237
Printed all double excitations greater than 0.067578
*******************************************************************************
--------------------------
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= 0.382464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172563613 3.1907078994
2 0.2341172650 6.3706548475
3 0.3821694198 10.3993589168
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.429890320177053
@@ 3 2 -7.313029416534977
@@ 3 3 -7.164977261665563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3892 %
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
||T1||/||T2|| : 7.8156
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 | | 0.773098 |
| 3 1 | 2 2 | 6 | | -0.599207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052863 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060593 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041036 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042153 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040673 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030945 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5054 %
Double Excitation Contribution (+/-): 0.0038 % / 2.4908 %
||T1||/||T2|| : 6.2519
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 | | 0.598086 |
| 3 1 | 2 2 | 6 | | 0.775620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056212 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042739 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046374 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047781 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053921 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039476 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3203 %
Double Excitation Contribution (+/-): 0.0050 % / 2.6748 %
||T1||/||T2|| : 6.0264
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 | | -0.966679 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.094274 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.080751 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.052275 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043362 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032740
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= 0.382169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117256 3.190708
2 0.234117 6.370655
3 0.382169 10.399359
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.164977260513621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3892 %
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
||T1||/||T2|| : 7.8156
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 | | 0.773098 |
| 3 1 | 2 2 | 6 | | -0.599207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052863 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060593 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041036 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042153 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040673 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030945 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5054 %
Double Excitation Contribution (+/-): 0.0038 % / 2.4908 %
||T1||/||T2|| : 6.2519
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 | | 0.598086 |
| 3 1 | 2 2 | 6 | | 0.775620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056212 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042739 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046374 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047781 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053921 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039476 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3203 %
Double Excitation Contribution (+/-): 0.0050 % / 2.6748 %
||T1||/||T2|| : 6.0264
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 | | -0.966679 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.094274 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.080751 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.052275 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043362 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032740
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= 0.234117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117256 3.190709
2 0.234117 6.370637
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.313030078371062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3892 %
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
||T1||/||T2|| : 7.8155
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 | | 0.773105 |
| 3 1 | 2 2 | 6 | | -0.599198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052864 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060594 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041037 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042154 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040674 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030944 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5054 %
Double Excitation Contribution (+/-): 0.0038 % / 2.4908 %
||T1||/||T2|| : 6.2519
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 | | 0.598076 |
| 3 1 | 2 2 | 6 | | 0.775627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.056211 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062710 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.042738 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.046373 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047780 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.053922 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060623 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039477 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.038262 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031589
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117257 3.190712
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.429890176922524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3892 %
Double Excitation Contribution (+/-): 0.0047 % / 1.6061 %
||T1||/||T2|| : 7.8155
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 | | 0.773105 |
| 3 1 | 2 2 | 6 | | -0.599198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.052864 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060594 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041037 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042154 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040674 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.030944 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
*******************************************************************************
--------------------------
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= 0.584212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3845274894 10.4635252542
2 0.4703900059 12.7999631781
3 0.5766448606 15.6913048538
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.162619192082050
@@ 4 2 -7.076756675648542
@@ 4 3 -6.970501820938405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6350 %
Double Excitation Contribution : 26.3650 %
||T1||/||T2|| : 1.6712
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 | | 0.858103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.165869 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.204909 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.204909 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.236756 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.112015 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.112015 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.123832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.171622
Printed all double excitations greater than 0.102694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2402 %
Double Excitation Contribution : 85.7598 %
||T1||/||T2|| : 0.4075
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 | | -0.377362 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.415173 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.432241 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.432241 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.360873 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.211031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.075472
Printed all double excitations greater than 0.185213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6913 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 | -0.666126 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.209810 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.666126 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.209810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
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= 0.576645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384530 10.463596
2 0.470401 12.800270
3 0.576658 15.691664
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.970488625793541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6384 %
Double Excitation Contribution : 26.3616 %
||T1||/||T2|| : 1.6713
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 | | 0.858122 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.165847 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.204886 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.204886 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.236737 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.112009 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.112009 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.123840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.171626
Printed all double excitations greater than 0.102687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2369 %
Double Excitation Contribution : 85.7631 %
||T1||/||T2|| : 0.4074
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 | | -0.377318 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.415181 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.432251 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.432251 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.360885 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.211026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.075464
Printed all double excitations greater than 0.185217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6917 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 | -0.666126 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.209810 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.666126 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.209810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
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= 0.470401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384565 10.464551
2 0.470555 12.804460
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= 0.470555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384565 10.464549
2 0.470555 12.804454
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 -7.076591627289926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6872 %
Double Excitation Contribution : 26.3128 %
||T1||/||T2|| : 1.6735
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 | | 0.858407 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.165533 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.204565 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.204565 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.236476 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.111931 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.111931 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.123927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.171683
Printed all double excitations greater than 0.102592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1929 %
Double Excitation Contribution : 85.8071 %
||T1||/||T2|| : 0.4067
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 | | -0.376735 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.415287 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.432395 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.432395 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.361048 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.210914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.075347
Printed all double excitations greater than 0.185264
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384592 10.465277
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.162554819134242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7015 %
Double Excitation Contribution : 26.2985 %
||T1||/||T2|| : 1.6741
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 | | 0.858490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.165445 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.204486 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.204486 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.236416 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.111922 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.111922 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.123899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.171699
Printed all double excitations greater than 0.102564
*******************************************************************************
--------------------------
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= 0.589089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3968946959 10.8000540620
2 0.4376489816 11.9090345883
3 0.5815344298 15.8243568003
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.150251985579378
@@ 4 2 -7.109497699881341
@@ 4 3 -6.965612251724687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6254 %
Double Excitation Contribution (+/-): 0.0040 % / 2.3707 %
||T1||/||T2|| : 6.4119
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 | | 0.988052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.077566 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.083920 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059591 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.052051 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.197611
Printed all double excitations greater than 0.030820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0139 % / 99.9861 %
||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 | 0.426686 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.476211 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.476211 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.471580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
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 : 15.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4587 %
Double Excitation Contribution (+/-): 0.0069 % / 99.5345 %
||T1||/||T2|| : 0.0679
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 | | -0.067725 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.663587 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.206169 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.663577 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.206161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.013545
Printed all double excitations greater than 0.199541
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= 0.581534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396895 10.800054
2 0.437662 11.909384
3 0.581548 15.824715
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.965599091853154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6254 %
Double Excitation Contribution (+/-): 0.0040 % / 2.3706 %
||T1||/||T2|| : 6.4119
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 | | 0.988052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.077566 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.083919 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059591 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.052051 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.197611
Printed all double excitations greater than 0.030820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0139 % / 99.9861 %
||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 | 0.426686 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.476211 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.476211 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.471580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
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 : 15.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4586 %
Double Excitation Contribution (+/-): 0.0069 % / 99.5345 %
||T1||/||T2|| : 0.0679
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 | | -0.067722 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.663587 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.206169 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.663577 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.206161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.013544
Printed all double excitations greater than 0.199541
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= 0.437662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396894 10.800042
2 0.437897 11.915795
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= 0.437897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396894 10.800042
2 0.437897 11.915785
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 -7.109249644206897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6254 %
Double Excitation Contribution (+/-): 0.0040 % / 2.3706 %
||T1||/||T2|| : 6.4119
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 | | 0.988052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.077566 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.083919 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059591 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.052051 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.197611
Printed all double excitations greater than 0.030820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0139 % / 99.9861 %
||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 | 0.426640 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.476184 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.476184 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.471542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
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= 0.396894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396898 10.800144
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.150248671082769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6266 %
Double Excitation Contribution (+/-): 0.0040 % / 2.3694 %
||T1||/||T2|| : 6.4135
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 | | 0.988058 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.077526 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.083881 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059572 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.052051 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.197612
Printed all double excitations greater than 0.030812
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.4991784048
Total MP2 energy: -7.5345725085
Total CC2 energy: -7.5347187841
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0991426 | 2.69781 | 21759.294 | 97.21 |
| ^1A1 | 2 | 0.2290130 | 6.23176 | 50262.550 | 97.05 |
| ^1A1 | 3 | 0.2451076 | 6.66972 | 53794.911 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0762637 | 2.07524 | 16737.937 | 99.59 |
| ^3A1 | 2 | 0.1995649 | 5.43044 | 43799.429 | 99.32 |
| ^3A1 | 3 | 0.2424959 | 6.59865 | 53221.707 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1540986 | 4.19324 | 33820.732 | 95.86 |
| ^1B1 | 2 | 0.2544381 | 6.92361 | 55842.698 | 96.36 |
| ^1B1 | 3 | 0.4330084 | 11.78276 | 95034.360 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1184085 | 3.22206 | 25987.667 | 99.60 |
| ^3B1 | 2 | 0.2397778 | 6.52469 | 52625.147 | 99.11 |
| ^3B1 | 3 | 0.3882095 | 10.56372 | 85202.147 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1540986 | 4.19324 | 33820.732 | 95.86 |
| ^1B2 | 2 | 0.2544381 | 6.92361 | 55842.698 | 96.36 |
| ^1B2 | 3 | 0.4330084 | 11.78276 | 95034.360 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1184085 | 3.22206 | 25987.667 | 99.60 |
| ^3B2 | 2 | 0.2397778 | 6.52469 | 52625.147 | 99.11 |
| ^3B2 | 3 | 0.3882095 | 10.56372 | 85202.147 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4091768 | 11.13427 | 89803.929 | 95.09 |
| ^1A2 | 2 | 0.6778844 | 18.44617 | 148778.420 | 0.33 |
| ^1A2 | 3 | 0.7981083 | 21.71763 | 175164.524 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4044001 | 11.00429 | 88755.570 | 99.49 |
| ^3A2 | 2 | 0.6768869 | 18.41903 | 148559.495 | 0.00 |
| ^3A2 | 3 | 0.7981114 | 21.71771 | 175165.193 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4355761439
2 ^1A1 -7.3057057539
3 ^1A1 -7.2896111343
1 ^3A1 -7.4584551328
2 ^3A1 -7.3351539017
3 ^3A1 -7.2922228438
1 ^1B1 -7.3806201870
2 ^1B1 -7.2802807290
3 ^1B1 -7.1017103737
1 ^3B1 -7.4163102576
2 ^3B1 -7.2949409714
3 ^3B1 -7.1465092353
1 ^1B2 -7.3806201870
2 ^1B2 -7.2802807290
3 ^1B2 -7.1017103737
1 ^3B2 -7.4163102576
2 ^3B2 -7.2949409714
3 ^3B2 -7.1465092353
1 ^1A2 -7.1255419735
2 ^1A2 -6.8568344189
3 ^1A2 -6.7366104832
1 ^3A2 -7.1303186472
2 ^3A2 -6.8578319117
3 ^3A2 -6.7366074311
Total SCF energy: -7.4991784048
Total RSTAR energy: -7.5347187841
Total CCSD energy: -7.5470095452
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0922945 | 2.51146 | 20256.291 | 91.23 |
| ^1A1 | 2 | 0.2200370 | 5.98751 | 48292.542 | 91.22 |
| ^1A1 | 3 | 0.2386937 | 6.49518 | 52387.202 | 90.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0772162 | 2.10116 | 16946.997 | 98.94 |
| ^3A1 | 2 | 0.1955354 | 5.32079 | 42915.053 | 97.92 |
| ^3A1 | 3 | 0.2368611 | 6.44532 | 51985.009 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1446087 | 3.93500 | 31737.944 | 88.84 |
| ^1B1 | 2 | 0.2480172 | 6.74889 | 54433.483 | 90.30 |
| ^1B1 | 3 | 0.4224486 | 11.49541 | 92716.757 | 89.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1173888 | 3.19431 | 25763.868 | 98.43 |
| ^3B1 | 2 | 0.2343142 | 6.37601 | 51426.030 | 97.56 |
| ^3B1 | 3 | 0.3824639 | 10.40737 | 83941.113 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1446087 | 3.93500 | 31737.944 | 88.84 |
| ^1B2 | 2 | 0.2480172 | 6.74889 | 54433.483 | 90.30 |
| ^1B2 | 3 | 0.4224486 | 11.49541 | 92716.757 | 89.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1173888 | 3.19431 | 25763.868 | 98.43 |
| ^3B2 | 2 | 0.2343142 | 6.37601 | 51426.030 | 97.56 |
| ^3B2 | 3 | 0.3824639 | 10.40737 | 83941.113 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3859570 | 10.50242 | 84707.775 | 75.64 |
| ^1A2 | 2 | 0.4769904 | 12.97957 | 104687.295 | 12.54 |
| ^1A2 | 3 | 0.5842122 | 15.89722 | 128219.749 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3970918 | 10.80542 | 87151.576 | 97.69 |
| ^3A2 | 2 | 0.4451557 | 12.11330 | 97700.375 | 0.00 |
| ^3A2 | 3 | 0.5890885 | 16.02991 | 129289.986 | 0.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4547150925
2 ^1A1 -7.3269725339
3 ^1A1 -7.3083158867
1 ^3A1 -7.4697933426
2 ^3A1 -7.3514741746
3 ^3A1 -7.3101484138
1 ^1B1 -7.4024008296
2 ^1B1 -7.2989923454
3 ^1B1 -7.1245609112
1 ^3B1 -7.4296207229
2 ^3B1 -7.3126953118
3 ^3B1 -7.1645456899
1 ^1B2 -7.4024008296
2 ^1B2 -7.2989923454
3 ^1B2 -7.1245609112
1 ^3B2 -7.4296207229
2 ^3B2 -7.3126953118
3 ^3B2 -7.1645456899
1 ^1A2 -7.1610525200
2 ^1A2 -7.0700191261
3 ^1A2 -6.9627973771
1 ^3A2 -7.1499177445
2 ^3A2 -7.1018538768
3 ^3A2 -6.9579210173
Total SCF energy: -7.4991784048
Total RSTAR energy: -7.5470095452
Total CC3 energy: -7.5471466815
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0918581 | 2.49958 | 20160.514 | 91.00 |
| ^1A1 | 2 | 0.2197692 | 5.98022 | 48233.761 | 91.03 |
| ^1A1 | 3 | 0.2384767 | 6.48928 | 52339.581 | 90.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0771772 | 2.10010 | 16938.434 | 98.92 |
| ^3A1 | 2 | 0.1954349 | 5.31805 | 42893.000 | 97.87 |
| ^3A1 | 3 | 0.2366588 | 6.43981 | 51940.593 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1442530 | 3.92532 | 31659.877 | 88.58 |
| ^1B1 | 2 | 0.2477408 | 6.74137 | 54372.824 | 90.07 |
| ^1B1 | 3 | 0.4221989 | 11.48862 | 92661.953 | 89.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1172565 | 3.19071 | 25734.828 | 98.39 |
| ^3B1 | 2 | 0.2341166 | 6.37064 | 51382.655 | 97.51 |
| ^3B1 | 3 | 0.3821694 | 10.39936 | 83876.492 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1442530 | 3.92532 | 31659.877 | 88.58 |
| ^1B2 | 2 | 0.2477408 | 6.74137 | 54372.824 | 90.07 |
| ^1B2 | 3 | 0.4221989 | 11.48862 | 92661.953 | 89.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1172565 | 3.19071 | 25734.828 | 98.39 |
| ^3B2 | 2 | 0.2341166 | 6.37064 | 51382.655 | 97.51 |
| ^3B2 | 3 | 0.3821694 | 10.39936 | 83876.492 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3845919 | 10.46528 | 84408.156 | 73.70 |
| ^1A2 | 2 | 0.4705551 | 12.80445 | 103274.896 | 14.19 |
| ^1A2 | 3 | 0.5766581 | 15.69166 | 126561.813 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3968980 | 10.80014 | 87109.044 | 97.63 |
| ^3A2 | 2 | 0.4378970 | 11.91578 | 96107.290 | 0.00 |
| ^3A2 | 3 | 0.5815476 | 15.82471 | 127634.942 | 0.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4552886204
2 ^1A1 -7.3273774948
3 ^1A1 -7.3086699995
1 ^3A1 -7.4699694963
2 ^3A1 -7.3517117931
3 ^3A1 -7.3104879247
1 ^1B1 -7.4028936681
2 ^1B1 -7.2994058663
3 ^1B1 -7.1249477528
1 ^3B1 -7.4298901769
2 ^3B1 -7.3130300784
3 ^3B1 -7.1649772605
1 ^1B2 -7.4028936681
2 ^1B2 -7.2994058663
3 ^1B2 -7.1249477528
1 ^3B2 -7.4298901769
2 ^3B2 -7.3130300784
3 ^3B2 -7.1649772605
1 ^1A2 -7.1625548191
2 ^1A2 -7.0765916273
3 ^1A2 -6.9704886258
1 ^3A2 -7.1502486711
2 ^3A2 -7.1092496442
3 ^3A2 -6.9655990919
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 232.616 36.041
Date and time (Linux) : Wed Oct 9 17:19:15 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 minutes 53 seconds
Total wall time used in DALTON: 36.11 seconds
Date and time (Linux) : Wed Oct 9 17:19:15 2019
Host name : nazare064.cluster
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