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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-14.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:18:56 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 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 -0.17584557 Isotope 1
1 : 0.00000000 0.00000000 1.22415443 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 -0.1758455750
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.483673 0.000000 1.000000 0.000000
IC 0.483673 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1044877.94 MHz ( 34.853377 cm-1)
@ Nuclear repulsion energy : 2.142857142857 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 0.69661770 1.77062547 5.90617082
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: 0.02 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
-2.570353 -0.508791 -0.154799 -0.070057
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 17:18:56 2019
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.61462462780 7.83D-01 -7.61D+00 2 0 0 0
Virial theorem: -V/T = 1.845377
@ MULPOP Li 0.51; H -0.51;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.65790817253 1.89D-01 -4.33D-02 2 0 0 0
Virial theorem: -V/T = 1.884964
@ MULPOP Li -0.46; H 0.46;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.66423919939 5.53D-02 -6.33D-03 2 0 0 0
Virial theorem: -V/T = 1.892044
@ MULPOP Li -0.69; H 0.69;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.66568294894 2.14D-02 -1.44D-03 2 0 0 0
Virial theorem: -V/T = 1.893392
@ MULPOP Li -0.71; H 0.71;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.66601524782 4.55D-03 -3.32D-04 2 0 0 0
Virial theorem: -V/T = 1.893821
@ MULPOP Li -0.71; H 0.71;
-----------------------------------------------------------------------------
@ 6 -7.66603269488 7.40D-04 -1.74D-05 2 0 0 0
Virial theorem: -V/T = 1.893862
@ MULPOP Li -0.71; H 0.71;
-----------------------------------------------------------------------------
@ 7 -7.66603307916 5.96D-05 -3.84D-07 2 0 0 0
Virial theorem: -V/T = 1.893885
@ MULPOP Li -0.71; H 0.71;
-----------------------------------------------------------------------------
@ 8 -7.66603308053 6.17D-06 -1.37D-09 2 0 0 0
Virial theorem: -V/T = 1.893885
@ MULPOP Li -0.71; H 0.71;
-----------------------------------------------------------------------------
@ 9 -7.66603308054 6.33D-07 -1.04D-11 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.666033080544 6.33D-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 -2.53508266 -0.30816338 0.00493408 0.09019457 0.14082787
0.34859805 0.37401509 0.65364149 0.85221787 1.62854257
3.06711908
2 B1 0.04536411 0.17490518 0.37176611 1.66889364
3 B2 0.04536411 0.17490518 0.37176611 1.66889364
4 A2 0.37401509
E(LUMO) : 0.00493408 au (symmetry 1)
- E(HOMO) : -0.30816338 au (symmetry 1)
------------------------------------------
gap : 0.31309746 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.666033080544
@ Nuclear repulsion: 2.142857142857
@ Electronic energy: -9.808890223401
@ Final gradient norm: 0.000000633115
Date and time (Linux) : Wed Oct 9 17:18:56 2019
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9925 0.0284 -0.0425 0.0786 -0.1056 0.0285 -0.0000
2 Li :s 0.0143 0.9050 0.0094 0.2562 -0.6736 0.1653 -0.0000
3 Li :s -0.0096 -0.0585 0.8962 -0.6983 1.4875 0.2313 0.0000
4 Li :pz 0.0128 0.6013 -0.2057 0.5866 0.8639 -0.1232 -0.0000
5 Li :pz 0.0012 -0.0968 -0.4785 -1.0965 -0.3650 0.1424 0.0000
6 Li :dxx 0.0038 -0.0460 -0.0413 -0.0127 -0.1559 -0.3714 -0.5000
7 Li :dyy 0.0038 -0.0460 -0.0413 -0.0127 -0.1559 -0.3714 0.5000
8 Li :dzz 0.0077 0.0165 -0.0041 0.0367 -0.1766 0.4740 0.0000
9 H :s 0.0940 0.9081 -0.2015 0.2138 -0.1304 0.2458 0.0000
10 H :s -0.0977 -0.7823 0.0065 -0.0883 -0.3480 -0.3856 -0.0000
11 H :pz -0.0101 -0.0290 0.0183 -0.0231 0.0481 -0.0276 0.0000
Orbital 8 9 10 11
1 Li :s 0.2584 0.1009 -3.1228 5.5672
2 Li :s 2.0491 0.7037 -8.7935 12.3728
3 Li :s 0.6026 0.3151 1.1003 -1.3959
4 Li :pz -0.6104 -0.0686 -2.7176 3.4328
5 Li :pz 0.2560 -0.2618 0.4599 -0.5577
6 Li :dxx -0.6768 -0.5986 1.1894 -1.6282
7 Li :dyy -0.6768 -0.5986 1.1894 -1.6282
8 Li :dzz -0.9258 -0.5297 0.4046 -0.9768
9 H :s 0.9430 -2.4678 0.1972 -0.4608
10 H :s -0.4679 3.5106 5.1053 -7.0038
11 H :pz 0.0438 0.1250 1.0279 0.7568
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0706 1.2772 0.1207 -0.4995
2 Li :px 0.9513 -0.8654 -0.0301 0.2186
3 Li :dxz -0.0552 -0.0858 0.9984 -0.3103
4 H :px 0.0177 -0.0037 -0.0121 1.1239
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0706 1.2772 0.1207 -0.4995
2 Li :py 0.9513 -0.8654 -0.0301 0.2186
3 Li :dyz -0.0552 -0.0858 0.9984 -0.3103
4 H :py 0.0177 -0.0037 -0.0121 1.1239
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 17:18:56 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -7.7002628626885103
Iter. 1: Coupled cluster CC2 energy : -7.7002614632491184
Iter. 2: Coupled cluster CC2 energy : -7.7003808263668807
Iter. 3: Coupled cluster CC2 energy : -7.7003887817907755
Iter. 4: Coupled cluster CC2 energy : -7.7003843731049582
Iter. 5: Coupled cluster CC2 energy : -7.7003850756569978
Iter. 6: Coupled cluster CC2 energy : -7.7003851478980447
Iter. 7: Coupled cluster CC2 energy : -7.7003850796930138
Iter. 8: Coupled cluster CC2 energy : -7.7003850793750566
CC2 energy converged to within 0.10D-07 is -7.700385079375
Final 2-norm of the CC vector function: 7.90229810D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6660330805
Total MP2 energy: -7.7002628627
Total CC2 energy: -7.7003850794
+--------------------------------------------+
! 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 0.1205960583 3.2815856766
2 0.2403094847 6.5391537161
3 0.2618854762 7.1262663115
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.579789021075147
@@ 1 2 -7.460075594724860
@@ 1 3 -7.438499603187994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9946 %
Double Excitation Contribution : 3.0054 %
||T1||/||T2|| : 5.6810
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 | | 0.903963 |
| 1 1 | 3 2 | 12 | | -0.343188 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.072343 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.093971 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.074673 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.057862 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.039545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196972
Printed all double excitations greater than 0.034672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8926 %
Double Excitation Contribution : 3.1074 %
||T1||/||T2|| : 5.5840
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 | | 0.967053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.047668 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.111076 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.038846 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.053728 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.074755 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.047685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1125 %
Double Excitation Contribution : 3.8875 %
||T1||/||T2|| : 4.9723
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 | | 0.352007 |
| 1 1 | 3 2 | 12 | | 0.908245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.045644 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.052394 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.086948 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.094556 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.074337 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.063071 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.050241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196074
Printed all double excitations greater than 0.039434
--------------------------
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 0.0997697855 2.7148739648
2 0.2104022446 5.7253363163
3 0.2605624651 7.0902653474
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.600615293912735
@@ 1 2 -7.489982834780521
@@ 1 3 -7.439822614317028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5439 %
Double Excitation Contribution (+/-): 0.0066 % / 0.4496 %
||T1||/||T2|| : 14.7729
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 | | 0.868170 |
| 1 1 | 2 2 | 11 | | -0.353464 |
| 1 1 | 3 2 | 12 | | -0.296641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.030140 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.033503 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.028474 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.022788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.013507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3169 %
Double Excitation Contribution (+/-): 0.0039 % / 0.6792 %
||T1||/||T2|| : 12.0576
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 | | 0.287172 |
| 1 1 | 2 2 | 11 | | 0.893345 |
| 1 1 | 3 2 | 12 | | -0.282121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051812 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.026177 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.038645 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.027036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1129 %
Double Excitation Contribution (+/-): 0.0062 % / 0.8809 %
||T1||/||T2|| : 10.5703
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 | | 0.378791 |
| 1 1 | 3 2 | 12 | | 0.900964 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039319 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.029501 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.021119 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.044728 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.036239 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.032862 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.022628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018837
*******************************************************************************
--------------------------
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 0.1697816589 4.6199939527
2 0.2713645780 7.3842057933
3 0.4457222134 12.1287183984
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.530603420452445
@@ 2 2 -7.429020501360935
@@ 2 3 -7.254662866024436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8514 %
Double Excitation Contribution : 4.1486 %
||T1||/||T2|| : 4.8067
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 | | 0.876233 |
| 2 1 | 2 2 | 6 | | 0.435993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.087656 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.103209 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.079117 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.070386 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.049991 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3800 %
Double Excitation Contribution : 3.6200 %
||T1||/||T2|| : 5.1599
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 | | -0.431190 |
| 2 1 | 2 2 | 6 | | 0.881838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.048649 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.073099 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.046996 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066757 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073081 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.077654 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.050632 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.050008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0281 %
Double Excitation Contribution : 2.9719 %
||T1||/||T2|| : 5.7139
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 | | -0.984794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.035129 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051630 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.082384 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.060073 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081497 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.197006
Printed all double excitations greater than 0.034479
*******************************************************************************
--------------------------
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 0.1389852606 3.7819813257
2 0.2555569348 6.9540579394
3 0.4024145430 10.9502567401
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.561399818773709
@@ 2 2 -7.444828144609605
@@ 2 3 -7.297970536416849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5483 %
Double Excitation Contribution (+/-): 0.0043 % / 0.4474 %
||T1||/||T2|| : 14.8456
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 | | 0.773568 |
| 2 1 | 2 2 | 6 | | 0.603364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.022836 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.033544 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.024093 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.027332 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.019786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.013442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1174 %
Double Excitation Contribution (+/-): 0.0044 % / 0.8782 %
||T1||/||T2|| : 10.5973
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 | | -0.618515 |
| 2 1 | 2 2 | 6 | | 0.766890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031736 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042590 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.028503 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.031469 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021311 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026336 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034319 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.023314 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.024247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4509 %
Double Excitation Contribution (+/-): 0.0050 % / 0.5441 %
||T1||/||T2|| : 13.4578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.212648 |
| 2 1 | 3 2 | 7 | | -0.971871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.014967 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.015976 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.031399 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.035690 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.029689 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.026445 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.020745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014820
*******************************************************************************
--------------------------
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 0.1697816589 4.6199939527
2 0.2713645780 7.3842057933
3 0.4457222134 12.1287183984
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.530603420452445
@@ 3 2 -7.429020501360935
@@ 3 3 -7.254662866024436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8514 %
Double Excitation Contribution : 4.1486 %
||T1||/||T2|| : 4.8067
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 | | 0.876233 |
| 3 1 | 2 2 | 6 | | 0.435993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.087656 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.103209 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.079117 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.070386 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.049991 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3800 %
Double Excitation Contribution : 3.6200 %
||T1||/||T2|| : 5.1599
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 | | -0.431190 |
| 3 1 | 2 2 | 6 | | 0.881838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.048649 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.073099 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.046996 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066757 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073081 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.077654 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.050632 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.050008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0281 %
Double Excitation Contribution : 2.9719 %
||T1||/||T2|| : 5.7139
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 | | -0.984794 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.035129 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051630 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.082384 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.060073 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081497 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.197006
Printed all double excitations greater than 0.034479
*******************************************************************************
--------------------------
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 0.1389852606 3.7819813257
2 0.2555569348 6.9540579394
3 0.4024145430 10.9502567401
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.561399818773708
@@ 3 2 -7.444828144609605
@@ 3 3 -7.297970536416850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5483 %
Double Excitation Contribution (+/-): 0.0043 % / 0.4474 %
||T1||/||T2|| : 14.8456
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 | | 0.773568 |
| 3 1 | 2 2 | 6 | | 0.603364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.022836 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.033544 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.024093 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.027332 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.019786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.013442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1174 %
Double Excitation Contribution (+/-): 0.0044 % / 0.8782 %
||T1||/||T2|| : 10.5973
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 | | -0.618515 |
| 3 1 | 2 2 | 6 | | 0.766890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031736 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042590 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.028503 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.031469 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021311 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026336 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034319 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.023314 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.024247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4509 %
Double Excitation Contribution (+/-): 0.0050 % / 0.5441 %
||T1||/||T2|| : 13.4578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.212648 |
| 3 1 | 3 2 | 7 | | -0.971871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.014967 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.015976 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.031399 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.035690 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.029689 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.026445 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.020745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014820
*******************************************************************************
--------------------------
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. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4252350171 11.5712334301
2 0.7077673623 19.2593296266
3 0.8365960532 22.7649366324
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.275150062264361
@@ 4 2 -6.992617717084818
@@ 4 3 -6.863789026167943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4301 %
Double Excitation Contribution : 4.5699 %
||T1||/||T2|| : 4.5697
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 | | 0.976878 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.051567 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.049882 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.049882 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.064716 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.077988 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.089034 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.089964 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.067808 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.052198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.195377
Printed all double excitations greater than 0.042755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2287 %
Double Excitation Contribution : 99.7713 %
||T1||/||T2|| : 0.0479
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 | | 0.047823 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.009565
Printed all double excitations greater than 0.199771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7649 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 | 0.707114 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707100 |
+=============================================================================+
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.140
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4212566656 11.4629769778
2 0.7070549784 19.2399446756
3 0.8365989732 22.7650160889
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.279128413806683
@@ 4 2 -6.993330100947552
@@ 4 3 -6.863786106192887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4573 %
Double Excitation Contribution (+/-): 0.0045 % / 0.5383 %
||T1||/||T2|| : 13.5372
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 | | 0.997279 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029235 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.038841 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.032357 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.030702 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.025181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0029 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9971 %
||T1||/||T2|| : 0.0054
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 | | -0.005400 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.999985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001080
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 : -7.7003850793750566
Iter. 1: Coupled cluster CCSD energy : -7.7082950575784519
Iter. 2: Coupled cluster CCSD energy : -7.7117352747922272
Iter. 3: Coupled cluster CCSD energy : -7.7118585416551015
Iter. 4: Coupled cluster CCSD energy : -7.7119169135508203
Iter. 5: Coupled cluster CCSD energy : -7.7119199997870274
Iter. 6: Coupled cluster CCSD energy : -7.7119223849893865
Iter. 7: Coupled cluster CCSD energy : -7.7119254426989139
Iter. 8: Coupled cluster CCSD energy : -7.7119253818475331
Iter. 9: Coupled cluster CCSD energy : -7.7119252781416643
Iter. 10: Coupled cluster CCSD energy : -7.7119251904868333
Iter. 11: Coupled cluster CCSD energy : -7.7119251720998623
Iter. 12: Coupled cluster CCSD energy : -7.7119251771959521
CCSD energy converged to within 0.10D-07 is -7.711925177196
Final 2-norm of the CC vector function: 3.17717445D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6660330805
Total RSTAR energy: -7.7003850794
Total CCSD energy: -7.7119251772
+--------------------------------------------+
! 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 0.1132123913 3.0806658774
2 0.2306910946 6.2774240091
3 0.2560452333 6.9673452180
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.598712785879424
@@ 1 2 -7.481234082593202
@@ 1 3 -7.455879943912315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6293 %
Double Excitation Contribution : 8.3707 %
||T1||/||T2|| : 3.3085
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 | | 0.878250 |
| 1 1 | 3 2 | 12 | | -0.330683 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.109980 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160504 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.118241 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096199 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.092919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191446
Printed all double excitations greater than 0.057864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6919 %
Double Excitation Contribution : 8.3081 %
||T1||/||T2|| : 3.3221
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 | | 0.932181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.097629 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164696 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.093973 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.130325 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.191512
Printed all double excitations greater than 0.057648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5812 %
Double Excitation Contribution : 8.4188 %
||T1||/||T2|| : 3.2982
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 | | 0.349181 |
| 1 1 | 3 2 | 12 | | 0.877122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.062566 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.108544 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.067852 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.141036 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.111800 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.104124 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.097350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.191396
Printed all double excitations greater than 0.058030
--------------------------
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 0.0992637899 2.7011051255
2 0.2064655863 5.6182143939
3 0.2546567679 6.9295631519
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.612661387281666
@@ 1 2 -7.505459590934186
@@ 1 3 -7.457268409337625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8529 %
Double Excitation Contribution (+/-): 0.0074 % / 1.1396 %
||T1||/||T2|| : 9.2833
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 | | 0.875010 |
| 1 1 | 2 2 | 11 | | -0.326920 |
| 1 1 | 3 2 | 12 | | -0.302534 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.049588 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.047778 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048508 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.021420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1775 %
Double Excitation Contribution (+/-): 0.0030 % / 1.8195 %
||T1||/||T2|| : 7.3396
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 | | 0.241356 |
| 1 1 | 2 2 | 11 | | 0.905019 |
| 1 1 | 3 2 | 12 | | -0.272074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.081179 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044519 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.055832 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.051976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198169
Printed all double excitations greater than 0.027000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7522 %
Double Excitation Contribution (+/-): 0.0059 % / 2.2419 %
||T1||/||T2|| : 6.5946
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 | | 0.374702 |
| 1 1 | 3 2 | 12 | | 0.893916 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.048091 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.057663 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.031952 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.070982 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055145 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.053566 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.048088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197739
Printed all double excitations greater than 0.029985
*******************************************************************************
--------------------------
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 0.1606297928 4.3709590074
2 0.2646714514 7.2020765545
3 0.4347719845 11.8307475152
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.551295384396758
@@ 2 2 -7.447253725755921
@@ 2 3 -7.277153192651017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9824 %
Double Excitation Contribution : 10.0176 %
||T1||/||T2|| : 2.9971
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 | | 0.844818 |
| 2 1 | 2 2 | 6 | | 0.430208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.123611 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152603 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.110491 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.111898 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105164 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.074373 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.076590 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.068656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189718
Printed all double excitations greater than 0.063301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1523 %
Double Excitation Contribution : 8.8477 %
||T1||/||T2|| : 3.2097
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 | | -0.431958 |
| 2 1 | 2 2 | 6 | | 0.851354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.086035 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074230 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.118836 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129846 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.117209 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088342 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190947
Printed all double excitations greater than 0.059490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5585 %
Double Excitation Contribution : 9.4415 %
||T1||/||T2|| : 3.0970
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 | | -0.950594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.113299 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170116 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105737 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138410 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.190324
Printed all double excitations greater than 0.061454
*******************************************************************************
--------------------------
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 0.1365127957 3.7147021332
2 0.2502130337 6.8086429935
3 0.3965986198 10.7919974193
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.575412381501094
@@ 2 2 -7.461712143528988
@@ 2 3 -7.315326557441091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4444 %
Double Excitation Contribution (+/-): 0.0043 % / 1.5513 %
||T1||/||T2|| : 7.9552
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 | | 0.782927 |
| 2 1 | 2 2 | 6 | | 0.585134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044932 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060093 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041425 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047007 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042154 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025368 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8166 %
Double Excitation Contribution (+/-): 0.0037 % / 2.1797 %
||T1||/||T2|| : 6.6933
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 | | -0.589506 |
| 2 1 | 2 2 | 6 | | 0.781924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.043776 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.056949 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.039851 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047711 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043768 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045756 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059608 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039371 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041392 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0119 %
Double Excitation Contribution (+/-): 0.0048 % / 1.9833 %
||T1||/||T2|| : 7.0214
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 | | -0.968893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.067945 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072622 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050507 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.047947 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028200
*******************************************************************************
--------------------------
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 0.1606297928 4.3709590074
2 0.2646714514 7.2020765545
3 0.4347719845 11.8307475152
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.551295384396754
@@ 3 2 -7.447253725755923
@@ 3 3 -7.277153192651017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9824 %
Double Excitation Contribution : 10.0176 %
||T1||/||T2|| : 2.9971
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 | | 0.844818 |
| 3 1 | 2 2 | 6 | | 0.430208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.123611 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152603 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.110491 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.111898 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105164 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.074373 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.076590 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.068656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189718
Printed all double excitations greater than 0.063301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1523 %
Double Excitation Contribution : 8.8477 %
||T1||/||T2|| : 3.2097
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 | | -0.431958 |
| 3 1 | 2 2 | 6 | | 0.851354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.086035 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074230 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.118836 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129846 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.117209 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088342 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190947
Printed all double excitations greater than 0.059490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5585 %
Double Excitation Contribution : 9.4415 %
||T1||/||T2|| : 3.0970
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 | | -0.950594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.113299 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170116 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105737 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138410 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.190324
Printed all double excitations greater than 0.061454
*******************************************************************************
--------------------------
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 0.1365127957 3.7147021332
2 0.2502130337 6.8086429935
3 0.3965986198 10.7919974193
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.575412381501094
@@ 3 2 -7.461712143528987
@@ 3 3 -7.315326557441090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4444 %
Double Excitation Contribution (+/-): 0.0043 % / 1.5513 %
||T1||/||T2|| : 7.9552
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 | | 0.782927 |
| 3 1 | 2 2 | 6 | | 0.585134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044932 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060093 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041425 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047007 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042154 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025368 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8166 %
Double Excitation Contribution (+/-): 0.0037 % / 2.1797 %
||T1||/||T2|| : 6.6933
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 | | -0.589506 |
| 3 1 | 2 2 | 6 | | 0.781924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.043776 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.056949 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.039851 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047711 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043768 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045756 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059608 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039371 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041392 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0119 %
Double Excitation Contribution (+/-): 0.0048 % / 1.9833 %
||T1||/||T2|| : 7.0214
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 | | -0.968893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.067945 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072622 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050507 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.047947 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028200
*******************************************************************************
--------------------------
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 0.4087453735 11.1225274026
2 0.5339031846 14.5282446882
3 0.6447802414 17.5453628809
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.303179803686541
@@ 4 2 -7.178021992554796
@@ 4 3 -7.067144935754251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8168 %
Double Excitation Contribution : 15.1832 %
||T1||/||T2|| : 2.3635
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 | | 0.920956 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.089032 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.119613 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.119613 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.154657 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.086130 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.086130 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.107168 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141673 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.103175 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106547 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.097691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.184192
Printed all double excitations greater than 0.077931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6821 %
Double Excitation Contribution : 95.3179 %
||T1||/||T2|| : 0.2216
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 | | -0.216377 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.425809 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.459302 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.459302 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.401534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9007
Printed all single excitations greater than 0.043276
Printed all double excitations greater than 0.195262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5454 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 | 0.658441 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.235616 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.658441 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.235616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
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 0.4133560598 11.2479905592
2 0.5091739794 13.8553287836
3 0.6496901750 17.6789689696
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.298569117380396
@@ 4 2 -7.202751197779556
@@ 4 3 -7.062235002188059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8867 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1093 %
||T1||/||T2|| : 6.8058
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 | | 0.989375 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.063274 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079821 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058127 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.056966 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0115 % / 99.9885 %
||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 | -0.415685 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.470485 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.470487 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.467407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9132
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 : 17.6790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3147 %
Double Excitation Contribution (+/-): 0.0052 % / 99.6800 %
||T1||/||T2|| : 0.0562
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 | | -0.056102 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.656368 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.232338 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.656368 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.232364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.011220
Printed all double excitations greater than 0.199685
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 : -7.7119251771959521
Iter. 1: Coupled cluster CC3 energy : -7.7120002133078129
Iter. 2: Coupled cluster CC3 energy : -7.7120169204368523
Iter. 3: Coupled cluster CC3 energy : -7.7120231207290315
Iter. 4: Coupled cluster CC3 energy : -7.7120238548702753
Iter. 5: Coupled cluster CC3 energy : -7.7120238479093022
CC3 energy converged to within 0.10D-07 is -7.712023847909
Final 2-norm of the CC vector function: 4.49590780D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6660330805
Total RSTAR energy: -7.7119251772
Total CC3 energy: -7.7120238479
+--------------------------------------------+
! 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= 0.256045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1129115962 3.0724808265
2 0.2305500948 6.2735872086
3 0.2559405431 6.9644964539
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.599112251689070
@@ 1 2 -7.481473753134058
@@ 1 3 -7.456083304782519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4526 %
Double Excitation Contribution : 8.5474 %
||T1||/||T2|| : 3.2710
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 | | 0.877180 |
| 1 1 | 3 2 | 12 | | -0.330324 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.111601 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162641 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119500 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096392 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.093291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191262
Printed all double excitations greater than 0.058472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5662 %
Double Excitation Contribution : 8.4338 %
||T1||/||T2|| : 3.2950
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 | | 0.931235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.099019 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166262 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.094742 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.130857 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191380
Printed all double excitations greater than 0.058082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4349 %
Double Excitation Contribution : 8.5651 %
||T1||/||T2|| : 3.2673
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 | | 0.349299 |
| 1 1 | 3 2 | 12 | | 0.876483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.063409 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.110040 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.068360 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142590 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112959 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.104481 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.097609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.191243
Printed all double excitations greater than 0.058532
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= 0.255941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112912 3.072481
2 0.230550 6.273587
3 0.255941 6.964497
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 -7.456083302085741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4526 %
Double Excitation Contribution : 8.5474 %
||T1||/||T2|| : 3.2710
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 | | 0.877180 |
| 1 1 | 3 2 | 12 | | -0.330324 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.111601 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162641 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119500 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096392 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.093291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191262
Printed all double excitations greater than 0.058472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5662 %
Double Excitation Contribution : 8.4338 %
||T1||/||T2|| : 3.2950
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 | | 0.931235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.099019 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166262 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.094742 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.130857 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191380
Printed all double excitations greater than 0.058082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4349 %
Double Excitation Contribution : 8.5651 %
||T1||/||T2|| : 3.2673
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 | | 0.349299 |
| 1 1 | 3 2 | 12 | | 0.876483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.063409 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.110040 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.068360 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142590 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112959 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.104481 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.097609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.191243
Printed all double excitations greater than 0.058532
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= 0.230550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112913 3.072514
2 0.230550 6.273596
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.481473412067155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4526 %
Double Excitation Contribution : 8.5474 %
||T1||/||T2|| : 3.2710
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 | | 0.877181 |
| 1 1 | 3 2 | 12 | | -0.330325 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.111601 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162640 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119500 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096393 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.093291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191262
Printed all double excitations greater than 0.058472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5661 %
Double Excitation Contribution : 8.4339 %
||T1||/||T2|| : 3.2950
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 | | 0.931236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.099020 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166263 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.094743 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.130857 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191380
Printed all double excitations greater than 0.058082
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112921 3.072748
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.599102444452575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4569 %
Double Excitation Contribution : 8.5431 %
||T1||/||T2|| : 3.2719
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 | | 0.877207 |
| 1 1 | 3 2 | 12 | | -0.330327 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.111538 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162589 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119475 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096391 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.093295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.191266
Printed all double excitations greater than 0.058457
--------------------------
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= 0.254657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0992782267 2.7014979716
2 0.2064615836 5.6181054750
3 0.2545580427 6.9268767047
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.612745621167088
@@ 1 2 -7.505562264344610
@@ 1 3 -7.457465805169161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8322 %
Double Excitation Contribution (+/-): 0.0077 % / 1.1601 %
||T1||/||T2|| : 9.1994
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 | | 0.874947 |
| 1 1 | 2 2 | 11 | | -0.326409 |
| 1 1 | 3 2 | 12 | | -0.302985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050220 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048321 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048804 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1450 %
Double Excitation Contribution (+/-): 0.0032 % / 1.8518 %
||T1||/||T2|| : 7.2738
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 | | 0.240614 |
| 1 1 | 2 2 | 11 | | 0.905169 |
| 1 1 | 3 2 | 12 | | -0.271523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.082314 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.027426 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044885 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.056001 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7078 %
Double Excitation Contribution (+/-): 0.0061 % / 2.2861 %
||T1||/||T2|| : 6.5289
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 | | 0.374822 |
| 1 1 | 3 2 | 12 | | 0.893614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.048613 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.058666 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.032165 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071865 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055759 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.053804 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.048258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197695
Printed all double excitations greater than 0.030280
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= 0.254558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099278 2.701498
2 0.206462 5.618105
3 0.254558 6.926877
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 -7.457465808087743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8322 %
Double Excitation Contribution (+/-): 0.0077 % / 1.1601 %
||T1||/||T2|| : 9.1994
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 | | 0.874947 |
| 1 1 | 2 2 | 11 | | -0.326409 |
| 1 1 | 3 2 | 12 | | -0.302985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050220 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048321 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048804 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1450 %
Double Excitation Contribution (+/-): 0.0032 % / 1.8518 %
||T1||/||T2|| : 7.2738
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 | | 0.240614 |
| 1 1 | 2 2 | 11 | | 0.905169 |
| 1 1 | 3 2 | 12 | | -0.271523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.082314 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.027426 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044885 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.056001 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7078 %
Double Excitation Contribution (+/-): 0.0061 % / 2.2861 %
||T1||/||T2|| : 6.5289
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 | | 0.374822 |
| 1 1 | 3 2 | 12 | | 0.893614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.048613 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.058666 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.032165 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071865 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055759 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.053804 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.048258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197695
Printed all double excitations greater than 0.030280
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= 0.206462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099277 2.701456
2 0.206460 5.618073
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.505563464532111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8322 %
Double Excitation Contribution (+/-): 0.0077 % / 1.1601 %
||T1||/||T2|| : 9.1994
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 | | 0.874947 |
| 1 1 | 2 2 | 11 | | -0.326407 |
| 1 1 | 3 2 | 12 | | -0.302986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050220 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048321 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048804 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1450 %
Double Excitation Contribution (+/-): 0.0032 % / 1.8518 %
||T1||/||T2|| : 7.2738
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 | | 0.240608 |
| 1 1 | 2 2 | 11 | | 0.905170 |
| 1 1 | 3 2 | 12 | | -0.271521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.082313 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.027426 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044885 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.056001 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027240
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099273 2.701365
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.612750507099792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8322 %
Double Excitation Contribution (+/-): 0.0077 % / 1.1601 %
||T1||/||T2|| : 9.1994
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 | | 0.874947 |
| 1 1 | 2 2 | 11 | | -0.326407 |
| 1 1 | 3 2 | 12 | | -0.302986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050220 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048321 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048804 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021613
*******************************************************************************
--------------------------
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= 0.434772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1604133451 4.3650691650
2 0.2645028651 7.1974890859
3 0.4346489269 11.8273989459
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.551610502841460
@@ 2 2 -7.447520982845802
@@ 2 3 -7.277374921025261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8051 %
Double Excitation Contribution : 10.1949 %
||T1||/||T2|| : 2.9680
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 | | 0.843554 |
| 2 1 | 2 2 | 6 | | 0.430622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125369 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154159 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111332 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112143 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105383 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075712 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077737 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189531
Printed all double excitations greater than 0.063859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9946 %
Double Excitation Contribution : 9.0054 %
||T1||/||T2|| : 3.1787
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 | | -0.432672 |
| 2 1 | 2 2 | 6 | | 0.850063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.087020 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074756 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120753 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131255 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118075 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088500 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190782
Printed all double excitations greater than 0.060018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3914 %
Double Excitation Contribution : 9.6086 %
||T1||/||T2|| : 3.0671
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 | | -0.949703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115163 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172222 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.106682 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138863 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061996
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= 0.434649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160413 4.365069
2 0.264503 7.197489
3 0.434649 11.827399
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 -7.277374917057288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8051 %
Double Excitation Contribution : 10.1949 %
||T1||/||T2|| : 2.9680
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 | | 0.843554 |
| 2 1 | 2 2 | 6 | | 0.430622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125369 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154159 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111332 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112143 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105383 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075712 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077737 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189531
Printed all double excitations greater than 0.063859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9946 %
Double Excitation Contribution : 9.0054 %
||T1||/||T2|| : 3.1787
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 | | -0.432672 |
| 2 1 | 2 2 | 6 | | 0.850063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.087020 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074756 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120753 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131255 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118075 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088500 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190782
Printed all double excitations greater than 0.060018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3914 %
Double Excitation Contribution : 9.6086 %
||T1||/||T2|| : 3.0671
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 | | -0.949703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115163 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172222 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.106682 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138863 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061996
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= 0.264503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160421 4.365290
2 0.264509 7.197665
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.447514507844151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8106 %
Double Excitation Contribution : 10.1894 %
||T1||/||T2|| : 2.9689
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 | | 0.843592 |
| 2 1 | 2 2 | 6 | | 0.430612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125301 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154103 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111307 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112140 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105393 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075674 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077695 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189537
Printed all double excitations greater than 0.063842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9992 %
Double Excitation Contribution : 9.0008 %
||T1||/||T2|| : 3.1796
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 | | -0.432655 |
| 2 1 | 2 2 | 6 | | 0.850099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.086991 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074732 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120708 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131198 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118044 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088498 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190787
Printed all double excitations greater than 0.060003
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160427 4.365428
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.551597311696883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8106 %
Double Excitation Contribution : 10.1894 %
||T1||/||T2|| : 2.9689
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 | | 0.843592 |
| 2 1 | 2 2 | 6 | | 0.430612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125301 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154103 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111307 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112140 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105393 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075674 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077695 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189537
Printed all double excitations greater than 0.063842
*******************************************************************************
--------------------------
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= 0.396599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1364493400 3.7129754159
2 0.2501232174 6.8061989690
3 0.3964871810 10.7889650167
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.575574507910051
@@ 2 2 -7.461900630492287
@@ 2 3 -7.315536666900968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4132 %
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
||T1||/||T2|| : 7.8752
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 | | 0.782611 |
| 2 1 | 2 2 | 6 | | 0.585305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045663 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060804 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047194 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042295 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7765 %
Double Excitation Contribution (+/-): 0.0039 % / 2.2197 %
||T1||/||T2|| : 6.6313
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 | | -0.589391 |
| 2 1 | 2 2 | 6 | | 0.781774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044487 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057606 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040243 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047916 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046409 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039753 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9644 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0307 %
||T1||/||T2|| : 6.9372
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 | | -0.968700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.069243 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.073520 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050955 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.048105 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028535
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= 0.396487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136449 3.712975
2 0.250123 6.806199
3 0.396487 10.788965
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 -7.315536669257177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4132 %
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
||T1||/||T2|| : 7.8752
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 | | 0.782611 |
| 2 1 | 2 2 | 6 | | 0.585305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045663 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060804 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047194 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042295 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7765 %
Double Excitation Contribution (+/-): 0.0039 % / 2.2197 %
||T1||/||T2|| : 6.6313
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 | | -0.589391 |
| 2 1 | 2 2 | 6 | | 0.781774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044487 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057606 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040243 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047916 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046409 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039753 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9644 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0307 %
||T1||/||T2|| : 6.9372
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 | | -0.968700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.069243 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.073520 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050955 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.048105 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028535
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= 0.250123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136447 3.712908
2 0.250120 6.806107
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.461904015539016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4132 %
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
||T1||/||T2|| : 7.8752
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 | | 0.782621 |
| 2 1 | 2 2 | 6 | | 0.585292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045664 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060805 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047195 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042296 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7765 %
Double Excitation Contribution (+/-): 0.0039 % / 2.2197 %
||T1||/||T2|| : 6.6313
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 | | -0.589377 |
| 2 1 | 2 2 | 6 | | 0.781785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044486 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057605 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040242 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047915 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046410 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039754 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029823
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136445 3.712861
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.575578719120889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4132 %
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
||T1||/||T2|| : 7.8752
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 | | 0.782621 |
| 2 1 | 2 2 | 6 | | 0.585292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045664 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060805 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047195 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042296 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
*******************************************************************************
--------------------------
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= 0.434772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1604133451 4.3650691650
2 0.2645028651 7.1974890859
3 0.4346489269 11.8273989459
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.551610502841459
@@ 3 2 -7.447520982845803
@@ 3 3 -7.277374921025262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8051 %
Double Excitation Contribution : 10.1949 %
||T1||/||T2|| : 2.9680
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 | | 0.843554 |
| 3 1 | 2 2 | 6 | | 0.430622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125369 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154159 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111332 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112143 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105383 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075712 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077737 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189531
Printed all double excitations greater than 0.063859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9946 %
Double Excitation Contribution : 9.0054 %
||T1||/||T2|| : 3.1787
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 | | -0.432672 |
| 3 1 | 2 2 | 6 | | 0.850063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.087020 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074756 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120753 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131255 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118075 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088500 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190782
Printed all double excitations greater than 0.060018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3914 %
Double Excitation Contribution : 9.6086 %
||T1||/||T2|| : 3.0671
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 | | -0.949703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115163 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172222 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.106682 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138863 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061996
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= 0.434649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160413 4.365069
2 0.264503 7.197489
3 0.434649 11.827399
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 -7.277374917057287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8051 %
Double Excitation Contribution : 10.1949 %
||T1||/||T2|| : 2.9680
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 | | 0.843554 |
| 3 1 | 2 2 | 6 | | 0.430622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125369 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154159 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111332 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112143 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105383 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075712 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077737 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189531
Printed all double excitations greater than 0.063859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9946 %
Double Excitation Contribution : 9.0054 %
||T1||/||T2|| : 3.1787
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 | | -0.432672 |
| 3 1 | 2 2 | 6 | | 0.850063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.087020 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074756 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120753 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131255 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118075 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088500 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190782
Printed all double excitations greater than 0.060018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3914 %
Double Excitation Contribution : 9.6086 %
||T1||/||T2|| : 3.0671
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 | | -0.949703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115163 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172222 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.106682 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138863 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061996
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= 0.264503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160421 4.365290
2 0.264509 7.197665
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.447514507844152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8106 %
Double Excitation Contribution : 10.1894 %
||T1||/||T2|| : 2.9689
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 | | 0.843592 |
| 3 1 | 2 2 | 6 | | 0.430612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125301 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154103 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111307 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112140 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105393 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075674 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077695 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189537
Printed all double excitations greater than 0.063842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9992 %
Double Excitation Contribution : 9.0008 %
||T1||/||T2|| : 3.1796
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 | | -0.432655 |
| 3 1 | 2 2 | 6 | | 0.850099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.086991 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074732 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120708 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131198 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118044 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088498 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190787
Printed all double excitations greater than 0.060003
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160427 4.365428
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.551597311696882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8106 %
Double Excitation Contribution : 10.1894 %
||T1||/||T2|| : 2.9689
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 | | 0.843592 |
| 3 1 | 2 2 | 6 | | 0.430612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125301 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154103 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111307 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112140 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105393 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075674 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077695 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189537
Printed all double excitations greater than 0.063842
*******************************************************************************
--------------------------
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= 0.396599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1364493400 3.7129754159
2 0.2501232174 6.8061989690
3 0.3964871810 10.7889650167
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.575574507910051
@@ 3 2 -7.461900630492288
@@ 3 3 -7.315536666900968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4132 %
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
||T1||/||T2|| : 7.8752
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 | | 0.782611 |
| 3 1 | 2 2 | 6 | | 0.585305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045663 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060804 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047194 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042295 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7765 %
Double Excitation Contribution (+/-): 0.0039 % / 2.2197 %
||T1||/||T2|| : 6.6313
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 | | -0.589391 |
| 3 1 | 2 2 | 6 | | 0.781774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044487 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057606 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040243 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047916 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046409 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039753 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9644 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0307 %
||T1||/||T2|| : 6.9372
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 | | -0.968700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.069243 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.073520 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050955 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.048105 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028535
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= 0.396487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136449 3.712975
2 0.250123 6.806199
3 0.396487 10.788965
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 -7.315536669257177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4132 %
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
||T1||/||T2|| : 7.8752
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 | | 0.782611 |
| 3 1 | 2 2 | 6 | | 0.585305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045663 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060804 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047194 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042295 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7765 %
Double Excitation Contribution (+/-): 0.0039 % / 2.2197 %
||T1||/||T2|| : 6.6313
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 | | -0.589391 |
| 3 1 | 2 2 | 6 | | 0.781774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044487 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057606 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040243 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047916 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046409 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039753 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9644 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0307 %
||T1||/||T2|| : 6.9372
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 | | -0.968700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.069243 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.073520 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050955 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.048105 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028535
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= 0.250123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136447 3.712908
2 0.250120 6.806107
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.461904015539017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4132 %
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
||T1||/||T2|| : 7.8752
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 | | 0.782621 |
| 3 1 | 2 2 | 6 | | 0.585292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045664 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060805 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047195 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042296 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7765 %
Double Excitation Contribution (+/-): 0.0039 % / 2.2197 %
||T1||/||T2|| : 6.6313
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 | | -0.589377 |
| 3 1 | 2 2 | 6 | | 0.781785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044486 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057605 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040242 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047915 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046410 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039754 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029823
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136445 3.712861
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.575578719120889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4132 %
Double Excitation Contribution (+/-): 0.0044 % / 1.5824 %
||T1||/||T2|| : 7.8752
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 | | 0.782621 |
| 3 1 | 2 2 | 6 | | 0.585292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045664 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060805 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047195 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042296 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
*******************************************************************************
--------------------------
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= 0.644780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4081664923 11.1067752436
2 0.5271002953 14.3431286522
3 0.6375904735 17.3497193443
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.303857355611127
@@ 4 2 -7.184923552622449
@@ 4 3 -7.074433374362197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1530 %
Double Excitation Contribution : 15.8470 %
||T1||/||T2|| : 2.3044
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 | | 0.917345 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.094255 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.125548 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.125548 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.160397 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.088280 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.088280 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106856 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141687 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102507 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106181 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.096922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.183470
Printed all double excitations greater than 0.079617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1469 %
Double Excitation Contribution : 94.8531 %
||T1||/||T2|| : 0.2329
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 | | -0.226865 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.427156 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.458767 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.458767 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9021
Printed all single excitations greater than 0.045374
Printed all double excitations greater than 0.194785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3497 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 | 0.659814 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.232074 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.659814 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.232074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
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= 0.637590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408168 11.106803
2 0.527112 14.343446
3 0.637603 17.350058
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.074420942844219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1539 %
Double Excitation Contribution : 15.8461 %
||T1||/||T2|| : 2.3045
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 | | 0.917350 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.094245 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.125537 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.125537 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.160388 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.088277 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.088277 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106860 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141690 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102510 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106182 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.096923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.183471
Printed all double excitations greater than 0.079614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1460 %
Double Excitation Contribution : 94.8540 %
||T1||/||T2|| : 0.2329
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 | | -0.226844 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.427158 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.458770 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.458770 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9021
Printed all single excitations greater than 0.045370
Printed all double excitations greater than 0.194786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3501 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 | 0.659814 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.232084 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.659814 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.232084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
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= 0.527112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408183 11.107214
2 0.527286 14.348169
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= 0.527286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408183 11.107214
2 0.527285 14.348162
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 -7.184738598384947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1707 %
Double Excitation Contribution : 15.8293 %
||T1||/||T2|| : 2.3060
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 | | 0.917442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.094088 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.125375 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.125375 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.160256 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.088229 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.088229 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106874 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141704 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102506 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106203 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.096972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.183489
Printed all double excitations greater than 0.079572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1328 %
Double Excitation Contribution : 94.8672 %
||T1||/||T2|| : 0.2326
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 | | -0.226554 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.427179 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.458809 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.458809 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9021
Printed all single excitations greater than 0.045311
Printed all double excitations greater than 0.194800
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408198 11.107629
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.303825974636322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1790 %
Double Excitation Contribution : 15.8210 %
||T1||/||T2|| : 2.3067
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 | | 0.917487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.094027 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.125320 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.125320 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.160216 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.088215 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.088215 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106834 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141670 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102479 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106206 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.096980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.183498
Printed all double excitations greater than 0.079551
*******************************************************************************
--------------------------
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= 0.649690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4132640941 11.2454880458
2 0.5021576627 13.6644050924
3 0.6425091340 17.4835629028
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.298759753770968
@@ 4 2 -7.209866185256973
@@ 4 3 -7.069514713943258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8423 %
Double Excitation Contribution (+/-): 0.0041 % / 2.1536 %
||T1||/||T2|| : 6.7338
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 | | 0.989150 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.064381 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080830 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058720 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.057167 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0115 % / 99.9885 %
||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 | -0.418169 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.471777 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.471777 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.467149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
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 : 17.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3217 %
Double Excitation Contribution (+/-): 0.0054 % / 99.6728 %
||T1||/||T2|| : 0.0568
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 | | -0.056722 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.657718 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.228761 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.657723 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.228766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.011344
Printed all double excitations greater than 0.199678
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= 0.642509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413264 11.245484
2 0.502170 13.664731
3 0.642522 17.483902
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.069502252980818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8423 %
Double Excitation Contribution (+/-): 0.0041 % / 2.1536 %
||T1||/||T2|| : 6.7339
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 | | 0.989150 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.064381 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080830 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058720 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.057167 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0115 % / 99.9885 %
||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 | -0.418169 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.471777 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.471777 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.467149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
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 : 17.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3217 %
Double Excitation Contribution (+/-): 0.0054 % / 99.6729 %
||T1||/||T2|| : 0.0568
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 | | -0.056719 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.657718 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.228761 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.657723 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.228766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.011344
Printed all double excitations greater than 0.199678
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= 0.502170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413261 11.245396
2 0.502395 13.670852
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= 0.502395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413261 11.245396
2 0.502394 13.670843
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 -7.209629598092778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8423 %
Double Excitation Contribution (+/-): 0.0041 % / 2.1536 %
||T1||/||T2|| : 6.7339
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 | | 0.989150 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.064381 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080830 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058720 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.057167 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0115 % / 99.9885 %
||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 | -0.418118 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.471748 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.471748 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.467113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9155
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= 0.413261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413259 11.245344
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.298765039579695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8423 %
Double Excitation Contribution (+/-): 0.0041 % / 2.1536 %
||T1||/||T2|| : 6.7339
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 | | 0.989150 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.064381 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080830 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058720 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.057167 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029379
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.6660330805
Total MP2 energy: -7.7002628627
Total CC2 energy: -7.7003850794
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1205961 | 3.28159 | 26467.775 | 96.99 |
| ^1A1 | 2 | 0.2403095 | 6.53915 | 52741.835 | 96.89 |
| ^1A1 | 3 | 0.2618855 | 7.12627 | 57477.218 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0997698 | 2.71487 | 21896.937 | 99.54 |
| ^3A1 | 2 | 0.2104022 | 5.72534 | 46177.955 | 99.32 |
| ^3A1 | 3 | 0.2605625 | 7.09027 | 57186.850 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1697817 | 4.61999 | 37262.767 | 95.85 |
| ^1B1 | 2 | 0.2713646 | 7.38421 | 59557.640 | 96.38 |
| ^1B1 | 3 | 0.4457222 | 12.12872 | 97824.718 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1389853 | 3.78198 | 30503.739 | 99.55 |
| ^3B1 | 2 | 0.2555569 | 6.95406 | 56088.264 | 99.12 |
| ^3B1 | 3 | 0.4024145 | 10.95026 | 88319.783 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1697817 | 4.61999 | 37262.767 | 95.85 |
| ^1B2 | 2 | 0.2713646 | 7.38421 | 59557.640 | 96.38 |
| ^1B2 | 3 | 0.4457222 | 12.12872 | 97824.718 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1389853 | 3.78198 | 30503.739 | 99.55 |
| ^3B2 | 2 | 0.2555569 | 6.95406 | 56088.264 | 99.12 |
| ^3B2 | 3 | 0.4024145 | 10.95026 | 88319.783 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4252350 | 11.57123 | 93328.298 | 95.43 |
| ^1A2 | 2 | 0.7077674 | 19.25933 | 155336.979 | 0.23 |
| ^1A2 | 3 | 0.8365961 | 22.76494 | 183611.609 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4212567 | 11.46298 | 92455.151 | 99.46 |
| ^3A2 | 2 | 0.7070550 | 19.23994 | 155180.629 | 0.00 |
| ^3A2 | 3 | 0.8365990 | 22.76502 | 183612.250 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5797890211
2 ^1A1 -7.4600755947
3 ^1A1 -7.4384996032
1 ^3A1 -7.6006152939
2 ^3A1 -7.4899828348
3 ^3A1 -7.4398226143
1 ^1B1 -7.5306034205
2 ^1B1 -7.4290205014
3 ^1B1 -7.2546628660
1 ^3B1 -7.5613998188
2 ^3B1 -7.4448281446
3 ^3B1 -7.2979705364
1 ^1B2 -7.5306034205
2 ^1B2 -7.4290205014
3 ^1B2 -7.2546628660
1 ^3B2 -7.5613998188
2 ^3B2 -7.4448281446
3 ^3B2 -7.2979705364
1 ^1A2 -7.2751500623
2 ^1A2 -6.9926177171
3 ^1A2 -6.8637890262
1 ^3A2 -7.2791284138
2 ^3A2 -6.9933301009
3 ^3A2 -6.8637861062
Total SCF energy: -7.6660330805
Total RSTAR energy: -7.7003850794
Total CCSD energy: -7.7119251772
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1132124 | 3.08067 | 24847.248 | 91.63 |
| ^1A1 | 2 | 0.2306911 | 6.27742 | 50630.842 | 91.69 |
| ^1A1 | 3 | 0.2560452 | 6.96735 | 56195.433 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0992638 | 2.70111 | 21785.883 | 98.85 |
| ^3A1 | 2 | 0.2064656 | 5.61821 | 45313.958 | 98.18 |
| ^3A1 | 3 | 0.2546568 | 6.92956 | 55890.700 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1606298 | 4.37096 | 35254.164 | 89.98 |
| ^1B1 | 2 | 0.2646715 | 7.20208 | 58088.669 | 91.15 |
| ^1B1 | 3 | 0.4347720 | 11.83075 | 95421.420 | 90.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1365128 | 3.71470 | 29961.095 | 98.44 |
| ^3B1 | 2 | 0.2502130 | 6.80864 | 54915.413 | 97.82 |
| ^3B1 | 3 | 0.3965986 | 10.79200 | 87043.335 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1606298 | 4.37096 | 35254.164 | 89.98 |
| ^1B2 | 2 | 0.2646715 | 7.20208 | 58088.669 | 91.15 |
| ^1B2 | 3 | 0.4347720 | 11.83075 | 95421.420 | 90.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1365128 | 3.71470 | 29961.095 | 98.44 |
| ^3B2 | 2 | 0.2502130 | 6.80864 | 54915.413 | 97.82 |
| ^3B2 | 3 | 0.3965986 | 10.79200 | 87043.335 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4087454 | 11.12253 | 89709.239 | 84.82 |
| ^1A2 | 2 | 0.5339032 | 14.52824 | 117178.204 | 4.68 |
| ^1A2 | 3 | 0.6447802 | 17.54536 | 141512.904 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4133561 | 11.24799 | 90721.168 | 97.89 |
| ^3A2 | 2 | 0.5091740 | 13.85533 | 111750.770 | 0.00 |
| ^3A2 | 3 | 0.6496902 | 17.67897 | 142590.510 | 0.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5987127859
2 ^1A1 -7.4812340826
3 ^1A1 -7.4558799439
1 ^3A1 -7.6126613873
2 ^3A1 -7.5054595909
3 ^3A1 -7.4572684093
1 ^1B1 -7.5512953844
2 ^1B1 -7.4472537258
3 ^1B1 -7.2771531927
1 ^3B1 -7.5754123815
2 ^3B1 -7.4617121435
3 ^3B1 -7.3153265574
1 ^1B2 -7.5512953844
2 ^1B2 -7.4472537258
3 ^1B2 -7.2771531927
1 ^3B2 -7.5754123815
2 ^3B2 -7.4617121435
3 ^3B2 -7.3153265574
1 ^1A2 -7.3031798037
2 ^1A2 -7.1780219926
3 ^1A2 -7.0671449358
1 ^3A2 -7.2985691174
2 ^3A2 -7.2027511978
3 ^3A2 -7.0622350022
Total SCF energy: -7.6660330805
Total RSTAR energy: -7.7119251772
Total CC3 energy: -7.7120238479
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1129214 | 3.07275 | 24783.383 | 91.46 |
| ^1A1 | 2 | 0.2305504 | 6.27360 | 50599.971 | 91.57 |
| ^1A1 | 3 | 0.2559405 | 6.96450 | 56172.456 | 91.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0992733 | 2.70137 | 21787.980 | 98.83 |
| ^3A1 | 2 | 0.2064604 | 5.61807 | 45312.816 | 98.15 |
| ^3A1 | 3 | 0.2545580 | 6.92688 | 55869.031 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1604265 | 4.36543 | 35209.555 | 89.81 |
| ^1B1 | 2 | 0.2645093 | 7.19767 | 58053.089 | 91.00 |
| ^1B1 | 3 | 0.4346489 | 11.82740 | 95394.413 | 90.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1364451 | 3.71286 | 29946.244 | 98.41 |
| ^3B1 | 2 | 0.2501198 | 6.80611 | 54894.958 | 97.78 |
| ^3B1 | 3 | 0.3964872 | 10.78896 | 87018.877 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1604265 | 4.36543 | 35209.555 | 89.81 |
| ^1B2 | 2 | 0.2645093 | 7.19767 | 58053.089 | 91.00 |
| ^1B2 | 3 | 0.4346489 | 11.82740 | 95394.413 | 90.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1364451 | 3.71286 | 29946.244 | 98.41 |
| ^3B2 | 2 | 0.2501198 | 6.80611 | 54894.958 | 97.78 |
| ^3B2 | 3 | 0.3964872 | 10.78896 | 87018.877 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4081979 | 11.10763 | 89589.077 | 84.18 |
| ^1A2 | 2 | 0.5272852 | 14.34816 | 115725.735 | 5.13 |
| ^1A2 | 3 | 0.6376029 | 17.35006 | 139937.661 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4132588 | 11.24534 | 90699.824 | 97.84 |
| ^3A2 | 2 | 0.5023942 | 13.67084 | 110262.792 | 0.00 |
| ^3A2 | 3 | 0.6425216 | 17.48390 | 141017.189 | 0.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5991024445
2 ^1A1 -7.4814734121
3 ^1A1 -7.4560833021
1 ^3A1 -7.6127505071
2 ^3A1 -7.5055634645
3 ^3A1 -7.4574658081
1 ^1B1 -7.5515973117
2 ^1B1 -7.4475145078
3 ^1B1 -7.2773749171
1 ^3B1 -7.5755787191
2 ^3B1 -7.4619040155
3 ^3B1 -7.3155366693
1 ^1B2 -7.5515973117
2 ^1B2 -7.4475145078
3 ^1B2 -7.2773749171
1 ^3B2 -7.5755787191
2 ^3B2 -7.4619040155
3 ^3B2 -7.3155366693
1 ^1A2 -7.3038259746
2 ^1A2 -7.1847385984
3 ^1A2 -7.0744209428
1 ^3A2 -7.2987650396
2 ^3A2 -7.2096295981
3 ^3A2 -7.0695022530
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 223.343 34.543
Date and time (Linux) : Wed Oct 9 17:19:30 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 minutes 43 seconds
Total wall time used in DALTON: 34.59 seconds
Date and time (Linux) : Wed Oct 9 17:19:30 2019
Host name : nazare086.cluster
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