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BSE-PES/Data/diatomics/LIH/DZ-FC/lih_lih-25.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:21:38 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 -0.31400996 Isotope 1
1 : 0.00000000 0.00000000 2.18599004 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 -0.3140099553
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.542324 0.000000 1.000000 0.000000
IC 1.542324 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 327673.72 MHz ( 10.930019 cm-1)
@ Nuclear repulsion energy : 1.200000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.24396018 3.16183119 10.54673360
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: 0.01 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
-2.492609 -0.579178 -0.165884 -0.066328
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:21:38 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.93784106760 4.98D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.954207
@ MULPOP Li 0.61; H -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.96625157747 1.32D-01 -2.84D-02 2 0 0 0
Virial theorem: -V/T = 1.977749
@ MULPOP Li 0.17; H -0.17;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.96880383727 2.22D-02 -2.55D-03 2 0 0 0
Virial theorem: -V/T = 1.983146
@ MULPOP Li 0.01; H -0.01;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.96894389844 3.26D-03 -1.40D-04 2 0 0 0
Virial theorem: -V/T = 1.983666
@ MULPOP Li -0.02; H 0.02;
-----------------------------------------------------------------------------
@ 5 -7.96894830943 6.19D-04 -4.41D-06 2 0 0 0
Virial theorem: -V/T = 1.983676
@ MULPOP Li -0.02; H 0.02;
-----------------------------------------------------------------------------
@ 6 -7.96894853083 1.41D-04 -2.21D-07 2 0 0 0
Virial theorem: -V/T = 1.983691
@ MULPOP Li -0.02; H 0.02;
-----------------------------------------------------------------------------
@ 7 -7.96894854371 1.26D-05 -1.29D-08 2 0 0 0
Virial theorem: -V/T = 1.983695
@ MULPOP Li -0.02; H 0.02;
-----------------------------------------------------------------------------
@ 8 -7.96894854378 1.71D-06 -7.09D-11 2 0 0 0
Virial theorem: -V/T = 1.983695
@ MULPOP Li -0.02; H 0.02;
-----------------------------------------------------------------------------
@ 9 -7.96894854378 2.30D-07 -8.74D-13 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.968948543781 2.30D-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 -2.43397742 -0.31436217 0.00589904 0.09778231 0.15136274
0.31278963 0.37289363 0.71035900 0.84675471 0.96208709
2.05994665
2 B1 0.04481858 0.18338226 0.36654789 1.81491835
3 B2 0.04481858 0.18338226 0.36654789 1.81491835
4 A2 0.37289363
E(LUMO) : 0.00589904 au (symmetry 1)
- E(HOMO) : -0.31436217 au (symmetry 1)
------------------------------------------
gap : 0.32026121 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.968948543781
@ Nuclear repulsion: 1.200000000000
@ Electronic energy: -9.168948543781
@ Final gradient norm: 0.000000230340
Date and time (Linux) : Wed Oct 9 17:21:38 2019
Host name : nazare020.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 0.9942 -0.0266 -0.1023 0.0135 -0.2627 -0.1986 -0.0000
2 Li :s -0.0089 0.3842 -0.0372 0.0175 -0.9850 -0.5771 -0.0000
3 Li :s -0.0025 0.0777 0.8547 -0.7721 1.5319 0.4061 0.0000
4 Li :pz -0.0186 0.3506 -0.1496 0.3485 0.9472 -0.5123 -0.0000
5 Li :pz 0.0036 -0.0203 -0.5033 -1.0697 -0.3831 0.2282 -0.0000
6 Li :dxx 0.0004 -0.0245 -0.0180 0.0181 -0.1101 -0.2786 -0.5000
7 Li :dyy 0.0004 -0.0245 -0.0180 0.0181 -0.1101 -0.2786 0.5000
8 Li :dzz -0.0049 0.0343 0.0323 0.0057 -0.0752 0.4309 -0.0000
9 H :s 0.0123 0.7207 -0.1195 0.1603 0.0158 0.1684 -0.0000
10 H :s 0.0140 -0.2236 -0.1033 0.3879 -0.4922 0.1133 0.0000
11 H :pz -0.0010 -0.0196 0.0070 -0.0077 0.0363 -0.0021 0.0000
Orbital 8 9 10 11
1 Li :s -0.7823 -1.8186 -0.9542 1.7671
2 Li :s -3.3579 -3.9733 -3.0963 4.3922
3 Li :s -0.4826 0.3871 0.2308 -0.1941
4 Li :pz 0.1862 -3.1924 -1.4558 2.2824
5 Li :pz -0.1258 0.1049 0.3769 -0.2499
6 Li :dxx 0.9285 0.4580 0.7521 -0.7313
7 Li :dyy 0.9285 0.4580 0.7521 -0.7313
8 Li :dzz 1.0862 -0.8934 -0.0463 0.0252
9 H :s -0.7257 -0.4966 2.3485 -0.0228
10 H :s 0.7092 5.6714 -0.5202 -3.3727
11 H :pz 0.0016 0.0865 -0.0382 1.2273
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0634 -1.2716 0.1432 -0.2788
2 Li :px 0.9571 0.8537 -0.0463 0.0981
3 Li :dxz -0.0513 0.1091 0.9978 -0.3364
4 H :px 0.0096 -0.0087 -0.0146 1.0825
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0634 -1.2716 0.1432 -0.2788
2 Li :py 0.9571 0.8537 -0.0463 0.0981
3 Li :dyz -0.0513 0.1091 0.9978 -0.3364
4 H :py 0.0096 -0.0087 -0.0146 1.0825
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 17:21:38 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4340
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -7.9923036722074432
Iter. 1: Coupled cluster CC2 energy : -7.9923023800801927
Iter. 2: Coupled cluster CC2 energy : -7.9923858086187707
Iter. 3: Coupled cluster CC2 energy : -7.9923947068597343
Iter. 4: Coupled cluster CC2 energy : -7.9923929225876487
Iter. 5: Coupled cluster CC2 energy : -7.9923930650575405
Iter. 6: Coupled cluster CC2 energy : -7.9923930719167036
CC2 energy converged to within 0.10D-07 is -7.992393071917
Final 2-norm of the CC vector function: 6.53889462D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9689485438
Total MP2 energy: -7.9923036722
Total CC2 energy: -7.9923930719
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1490561108 4.0560231008
2 0.2548889101 6.9358800635
3 0.2891698166 7.8687109812
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.843336961080592
@@ 1 2 -7.737504161820535
@@ 1 3 -7.703223255323941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3430 %
Double Excitation Contribution : 3.6570 %
||T1||/||T2|| : 5.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.933062 |
| 1 1 | 3 1 | 3 | | -0.271160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088930 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.115833 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078499 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.060459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196309
Printed all double excitations greater than 0.038247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2260 %
Double Excitation Contribution : 2.7740 %
||T1||/||T2|| : 5.9202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.969490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050952 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117507 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053177 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.038558 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.054717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197206
Printed all double excitations greater than 0.033311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0415 %
Double Excitation Contribution : 3.9585 %
||T1||/||T2|| : 4.9257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.284530 |
| 1 1 | 3 1 | 3 | | 0.926919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.096869 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.110769 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.081663 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.066952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196002
Printed all double excitations greater than 0.039792
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1298042880 3.5321543541
2 0.2235076253 6.0819518662
3 0.2893690479 7.8741323402
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.862588783870502
@@ 1 2 -7.768885446606697
@@ 1 3 -7.703024024041643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5085 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4915 %
||T1||/||T2|| : 14.2291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.891996 |
| 1 1 | 2 1 | 2 | | -0.336353 |
| 1 1 | 3 1 | 3 | | -0.231614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039108 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036612 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.015755 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.031601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199508
Printed all double excitations greater than 0.014021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3971 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6029 %
||T1||/||T2|| : 12.8401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.305656 |
| 1 1 | 2 1 | 2 | | 0.908051 |
| 1 1 | 3 1 | 3 | | -0.219879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054593 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017820 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.025241 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.022495 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.030122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0699 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9301 %
||T1||/||T2|| : 10.3209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.295666 |
| 1 1 | 3 1 | 3 | | 0.939383 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035987 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.038199 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.052726 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.040932 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.032774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019288
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1866723764 5.0796137551
2 0.2918115441 7.9405960442
3 0.4575595360 12.4508283324
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.805720695535386
@@ 2 2 -7.700581527786111
@@ 2 3 -7.534833535940781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6187 %
Double Excitation Contribution : 4.3813 %
||T1||/||T2|| : 4.6717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.907345 |
| 2 1 | 2 1 | 2 | | -0.361062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094077 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.119266 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.084865 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064046 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1758 %
Double Excitation Contribution : 3.8242 %
||T1||/||T2|| : 5.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.361831 |
| 2 1 | 2 1 | 2 | | 0.910619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069046 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.079770 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.088919 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.091464 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.068186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.039111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9840 %
Double Excitation Contribution : 3.0160 %
||T1||/||T2|| : 5.6707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.983147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.044059 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.041401 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.057336 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.083951 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.073318 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.043504 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.074127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034733
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1660660458 4.5188869773
2 0.2783763172 7.5750049233
3 0.4111436772 11.1877885653
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.826327026085644
@@ 2 2 -7.714016754679548
@@ 2 3 -7.581249394733101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4572 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5428 %
||T1||/||T2|| : 13.5358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.845516 |
| 2 1 | 2 1 | 2 | | -0.490691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028605 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043173 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028982 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.016386 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.027921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1841 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8159 %
||T1||/||T2|| : 11.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.514884 |
| 2 1 | 2 1 | 2 | | 0.831540 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027787 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040276 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025035 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020041 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.030185 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.041314 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027959 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.025965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4051 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5949 %
||T1||/||T2|| : 12.9263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.253882 |
| 2 1 | 3 1 | 3 | | -0.960384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.020595 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018792 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.033574 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.039065 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030918 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.024576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015426
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1866723764 5.0796137551
2 0.2918115441 7.9405960442
3 0.4575595360 12.4508283324
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.805720695535385
@@ 3 2 -7.700581527786111
@@ 3 3 -7.534833535940781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6187 %
Double Excitation Contribution : 4.3813 %
||T1||/||T2|| : 4.6717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.907345 |
| 3 1 | 2 1 | 2 | | -0.361062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094077 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.119266 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.084865 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064046 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1758 %
Double Excitation Contribution : 3.8242 %
||T1||/||T2|| : 5.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.361831 |
| 3 1 | 2 1 | 2 | | 0.910619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069046 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.079770 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.088919 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.091464 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.068186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.039111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9840 %
Double Excitation Contribution : 3.0160 %
||T1||/||T2|| : 5.6707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.983147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.044059 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.041401 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.057336 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.083951 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.073318 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.043504 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.074127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034733
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1660660458 4.5188869773
2 0.2783763172 7.5750049233
3 0.4111436772 11.1877885653
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.826327026085644
@@ 3 2 -7.714016754679550
@@ 3 3 -7.581249394733101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4572 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5428 %
||T1||/||T2|| : 13.5358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.845516 |
| 3 1 | 2 1 | 2 | | -0.490691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028605 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043173 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028982 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.016386 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.027921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1841 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8159 %
||T1||/||T2|| : 11.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.514884 |
| 3 1 | 2 1 | 2 | | 0.831540 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027787 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040276 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025035 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020041 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.030185 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.041314 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027959 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.025965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4051 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5949 %
||T1||/||T2|| : 12.9263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.253882 |
| 3 1 | 3 1 | 3 | | -0.960384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.020595 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018792 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.033574 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.039065 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030918 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.024576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015426
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4442273994 12.0880424418
2 0.7190002486 19.5649920116
3 0.8569251897 23.3181205748
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.548165672510837
@@ 4 2 -7.273392823321832
@@ 4 3 -7.135467882263518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4667 %
Double Excitation Contribution : 4.5333 %
||T1||/||T2|| : 4.5890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977071 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.049443 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043712 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043712 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.054474 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.084838 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.098960 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.098349 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.067468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2115 %
Double Excitation Contribution : 99.7885 %
||T1||/||T2|| : 0.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.045989 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.045989
Printed all double excitations greater than 0.199788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.707112 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4422723140 12.0348418625
2 0.7183615079 19.5476109942
3 0.8569254593 23.3181279132
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.550120757887366
@@ 4 2 -7.274031563976153
@@ 4 3 -7.135467612584026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4004 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5996 %
||T1||/||T2|| : 12.8751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.996997 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.033533 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.044719 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.036775 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.033417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0003 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9997 %
||T1||/||T2|| : 0.0017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.001671 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.999999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000334
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.9923930719167036
Iter. 1: Coupled cluster CCSD energy : -7.9983040751074022
Iter. 2: Coupled cluster CCSD energy : -8.0007441728227260
Iter. 3: Coupled cluster CCSD energy : -8.0008531884223082
Iter. 4: Coupled cluster CCSD energy : -8.0009096702721259
Iter. 5: Coupled cluster CCSD energy : -8.0009033889390917
Iter. 6: Coupled cluster CCSD energy : -8.0009024492080911
Iter. 7: Coupled cluster CCSD energy : -8.0009045091986692
Iter. 8: Coupled cluster CCSD energy : -8.0009049924107352
Iter. 9: Coupled cluster CCSD energy : -8.0009049318222747
Iter. 10: Coupled cluster CCSD energy : -8.0009049041551581
Iter. 11: Coupled cluster CCSD energy : -8.0009049051318204
CCSD energy converged to within 0.10D-07 is -8.000904905132
Final 2-norm of the CC vector function: 3.03040809D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9689485438
Total RSTAR energy: -7.9923930719
Total CCSD energy: -8.0009049051
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1399621353 3.8085634377
2 0.2455615906 6.6820707883
3 0.2825088957 7.6874581032
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.860942769860895
@@ 1 2 -7.755343314559476
@@ 1 3 -7.718396009447959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3534 %
Double Excitation Contribution : 8.6466 %
||T1||/||T2|| : 3.2504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.904952 |
| 1 1 | 3 1 | 3 | | -0.269065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.191158
Printed all double excitations greater than 0.058810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9546 %
Double Excitation Contribution : 7.0454 %
||T1||/||T2|| : 3.6323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.942963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088705 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165944 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.102253 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.071522 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.110472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.192826
Printed all double excitations greater than 0.053086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9457 %
Double Excitation Contribution : 8.0543 %
||T1||/||T2|| : 3.3787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.291191 |
| 1 1 | 3 1 | 3 | | 0.901076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.111313 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.154894 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.127917 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.122026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.191777
Printed all double excitations greater than 0.056760
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1269496088 3.4544745811
2 0.2201506233 5.9906031939
3 0.2820883531 7.6760145576
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.873955296306451
@@ 1 2 -7.780754281859315
@@ 1 3 -7.718816552021499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7781 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2219 %
||T1||/||T2|| : 8.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.899349 |
| 1 1 | 2 1 | 2 | | -0.305033 |
| 1 1 | 3 1 | 3 | | -0.242477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5513 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4487 %
||T1||/||T2|| : 8.2479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251775 |
| 1 1 | 2 1 | 2 | | 0.921300 |
| 1 1 | 3 1 | 3 | | -0.216741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076244 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045156 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031799 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.051535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8488 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1512 %
||T1||/||T2|| : 6.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.302693 |
| 1 1 | 3 1 | 3 | | 0.929344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038470 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057609 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.077860 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.064531 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029737 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.062130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029334
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1775804339 4.8322094142
2 0.2835902784 7.7168840227
3 0.4478597766 12.1868844525
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.823324471262098
@@ 2 2 -7.717314626769560
@@ 2 3 -7.553045128558056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7878 %
Double Excitation Contribution : 9.2122 %
||T1||/||T2|| : 3.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.876959 |
| 2 1 | 2 1 | 2 | | -0.368364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5124 %
Double Excitation Contribution : 8.4876 %
||T1||/||T2|| : 3.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.376778 |
| 2 1 | 2 1 | 2 | | 0.878314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191324
Printed all double excitations greater than 0.058267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8511 %
Double Excitation Contribution : 8.1489 %
||T1||/||T2|| : 3.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.955629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.191678
Printed all double excitations greater than 0.057092
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1609569057 4.3798602023
2 0.2722234757 7.4075775882
3 0.4048452432 11.0163994593
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.839947999430218
@@ 2 2 -7.728681429432029
@@ 2 3 -7.596059661893969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3597 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
||T1||/||T2|| : 7.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.846517 |
| 2 1 | 2 1 | 2 | | -0.482620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0400 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
||T1||/||T2|| : 7.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.500629 |
| 2 1 | 2 1 | 2 | | 0.835902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2081 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7919 %
||T1||/||T2|| : 7.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.225918 |
| 2 1 | 3 1 | 3 | | -0.961736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026773
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1775804339 4.8322094142
2 0.2835902784 7.7168840227
3 0.4478597766 12.1868844525
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.823324471262098
@@ 3 2 -7.717314626769561
@@ 3 3 -7.553045128558055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7878 %
Double Excitation Contribution : 9.2122 %
||T1||/||T2|| : 3.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.876959 |
| 3 1 | 2 1 | 2 | | -0.368364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5124 %
Double Excitation Contribution : 8.4876 %
||T1||/||T2|| : 3.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.376778 |
| 3 1 | 2 1 | 2 | | 0.878314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191324
Printed all double excitations greater than 0.058267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8511 %
Double Excitation Contribution : 8.1489 %
||T1||/||T2|| : 3.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.955629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.191678
Printed all double excitations greater than 0.057092
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1609569057 4.3798602023
2 0.2722234757 7.4075775882
3 0.4048452432 11.0163994593
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.839947999430217
@@ 3 2 -7.728681429432030
@@ 3 3 -7.596059661893969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3597 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
||T1||/||T2|| : 7.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.846517 |
| 3 1 | 2 1 | 2 | | -0.482620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0400 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
||T1||/||T2|| : 7.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.500629 |
| 3 1 | 2 1 | 2 | | 0.835902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2081 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7919 %
||T1||/||T2|| : 7.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.225918 |
| 3 1 | 3 1 | 3 | | -0.961736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026773
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4319452796 11.7538289620
2 0.6026908079 16.4000511322
3 0.7008794763 19.0719007151
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.568959625491662
@@ 4 2 -7.398214097281200
@@ 4 3 -7.300025428808196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3985 %
Double Excitation Contribution : 10.6015 %
||T1||/||T2|| : 2.9039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.945508
Printed all double excitations greater than 0.065120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0916 %
Double Excitation Contribution : 98.9084 %
||T1||/||T2|| : 0.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.104479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.538677 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.446112 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.248360 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.446112 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.259079 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.248360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.104479
Printed all double excitations greater than 0.198905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.632105 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303028 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632104 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.303028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4328211528 11.7776626835
2 0.5853416703 15.9279570850
3 0.7058482463 19.2071078244
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.568083752314487
@@ 4 2 -7.415563234817789
@@ 4 3 -7.295056658818197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9670 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0330 %
||T1||/||T2|| : 6.9418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989783 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.028517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.526623 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.449879 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.264425 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.449888 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.301241 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.264412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
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 : 19.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1993 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8007 %
||T1||/||T2|| : 0.0447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.044642 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.630460 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.299703 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.630472 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.299683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.044642
Printed all double excitations greater than 0.199801
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0009049051318204
Iter. 1: Coupled cluster CC3 energy : -8.0009049093412230
CC3 energy converged to within 0.10D-07 is -8.000904909341
Final 2-norm of the CC vector function: 1.01780450D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9689485438
Total RSTAR energy: -8.0009049051
Total CC3 energy: -8.0009049093
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.282509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1399621427 3.8085636398
2 0.2455615911 6.6820708014
3 0.2825088992 7.6874581987
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.860942766642622
@@ 1 2 -7.755343318286622
@@ 1 3 -7.718396010148277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3534 %
Double Excitation Contribution : 8.6466 %
||T1||/||T2|| : 3.2504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.904952 |
| 1 1 | 3 1 | 3 | | -0.269065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.191158
Printed all double excitations greater than 0.058810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9546 %
Double Excitation Contribution : 7.0454 %
||T1||/||T2|| : 3.6323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.942963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088705 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165944 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.102253 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.071522 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.110472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.192826
Printed all double excitations greater than 0.053086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9457 %
Double Excitation Contribution : 8.0543 %
||T1||/||T2|| : 3.3787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.291191 |
| 1 1 | 3 1 | 3 | | 0.901076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.111313 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.154894 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.127917 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.122026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.191777
Printed all double excitations greater than 0.056760
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= 0.282509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139962 3.808564
2 0.245562 6.682071
3 0.282509 7.687458
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 -7.718396010148277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3534 %
Double Excitation Contribution : 8.6466 %
||T1||/||T2|| : 3.2504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.904952 |
| 1 1 | 3 1 | 3 | | -0.269065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.191158
Printed all double excitations greater than 0.058810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9546 %
Double Excitation Contribution : 7.0454 %
||T1||/||T2|| : 3.6323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.942963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088705 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165944 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.102253 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.071522 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.110472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.192826
Printed all double excitations greater than 0.053086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9457 %
Double Excitation Contribution : 8.0543 %
||T1||/||T2|| : 3.3787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.291191 |
| 1 1 | 3 1 | 3 | | 0.901076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.111313 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.154894 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.127917 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.122026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.191777
Printed all double excitations greater than 0.056760
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= 0.245562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139962 3.808564
2 0.245562 6.682071
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 -7.755343318286622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3534 %
Double Excitation Contribution : 8.6466 %
||T1||/||T2|| : 3.2504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.904952 |
| 1 1 | 3 1 | 3 | | -0.269065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.191158
Printed all double excitations greater than 0.058810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9546 %
Double Excitation Contribution : 7.0454 %
||T1||/||T2|| : 3.6323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.942963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088705 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165944 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.102253 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.071522 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.110472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.192826
Printed all double excitations greater than 0.053086
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139962 3.808564
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.860942766642622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3534 %
Double Excitation Contribution : 8.6466 %
||T1||/||T2|| : 3.2504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.904952 |
| 1 1 | 3 1 | 3 | | -0.269065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.191158
Printed all double excitations greater than 0.058810
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.282088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1269496091 3.4544745874
2 0.2201506300 5.9906033766
3 0.2820883570 7.6760146635
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.873955300282498
@@ 1 2 -7.780754279355109
@@ 1 3 -7.718816552341544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7781 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2219 %
||T1||/||T2|| : 8.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.899349 |
| 1 1 | 2 1 | 2 | | -0.305033 |
| 1 1 | 3 1 | 3 | | -0.242477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5513 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4487 %
||T1||/||T2|| : 8.2479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251775 |
| 1 1 | 2 1 | 2 | | 0.921300 |
| 1 1 | 3 1 | 3 | | -0.216741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076244 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045156 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031799 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.051535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8488 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1512 %
||T1||/||T2|| : 6.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.302693 |
| 1 1 | 3 1 | 3 | | 0.929344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038470 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057609 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.077860 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.064531 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029737 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.062130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029334
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= 0.282088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126950 3.454475
2 0.220151 5.990603
3 0.282088 7.676015
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 -7.718816552341544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7781 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2219 %
||T1||/||T2|| : 8.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.899349 |
| 1 1 | 2 1 | 2 | | -0.305033 |
| 1 1 | 3 1 | 3 | | -0.242477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5513 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4487 %
||T1||/||T2|| : 8.2479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251775 |
| 1 1 | 2 1 | 2 | | 0.921300 |
| 1 1 | 3 1 | 3 | | -0.216741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076244 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045156 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031799 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.051535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8488 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1512 %
||T1||/||T2|| : 6.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.302693 |
| 1 1 | 3 1 | 3 | | 0.929344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038470 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057609 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.077860 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.064531 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029737 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.062130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029334
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= 0.220151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126950 3.454475
2 0.220151 5.990603
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.780754279355109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7781 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2219 %
||T1||/||T2|| : 8.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.899349 |
| 1 1 | 2 1 | 2 | | -0.305033 |
| 1 1 | 3 1 | 3 | | -0.242477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5513 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4487 %
||T1||/||T2|| : 8.2479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251775 |
| 1 1 | 2 1 | 2 | | 0.921300 |
| 1 1 | 3 1 | 3 | | -0.216741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076244 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045156 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031799 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.051535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024072
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126950 3.454475
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.873955300282498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7781 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2219 %
||T1||/||T2|| : 8.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.899349 |
| 1 1 | 2 1 | 2 | | -0.305033 |
| 1 1 | 3 1 | 3 | | -0.242477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022108
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.447860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1775804370 4.8322094991
2 0.2835902816 7.7168841111
3 0.4478597795 12.1868845324
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.823324472349796
@@ 2 2 -7.717314627729827
@@ 2 3 -7.553045129833136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7878 %
Double Excitation Contribution : 9.2122 %
||T1||/||T2|| : 3.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.876959 |
| 2 1 | 2 1 | 2 | | -0.368364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5124 %
Double Excitation Contribution : 8.4876 %
||T1||/||T2|| : 3.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.376778 |
| 2 1 | 2 1 | 2 | | 0.878314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191324
Printed all double excitations greater than 0.058267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8511 %
Double Excitation Contribution : 8.1489 %
||T1||/||T2|| : 3.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.955629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.191678
Printed all double excitations greater than 0.057092
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= 0.447860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177580 4.832209
2 0.283590 7.716884
3 0.447860 12.186885
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 -7.553045129833135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7878 %
Double Excitation Contribution : 9.2122 %
||T1||/||T2|| : 3.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.876959 |
| 2 1 | 2 1 | 2 | | -0.368364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5124 %
Double Excitation Contribution : 8.4876 %
||T1||/||T2|| : 3.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.376778 |
| 2 1 | 2 1 | 2 | | 0.878314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191324
Printed all double excitations greater than 0.058267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8511 %
Double Excitation Contribution : 8.1489 %
||T1||/||T2|| : 3.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.955629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.191678
Printed all double excitations greater than 0.057092
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= 0.283590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177580 4.832209
2 0.283590 7.716884
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.717314627729827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7878 %
Double Excitation Contribution : 9.2122 %
||T1||/||T2|| : 3.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.876959 |
| 2 1 | 2 1 | 2 | | -0.368364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5124 %
Double Excitation Contribution : 8.4876 %
||T1||/||T2|| : 3.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.376778 |
| 2 1 | 2 1 | 2 | | 0.878314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191324
Printed all double excitations greater than 0.058267
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177580 4.832209
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.823324472349796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7878 %
Double Excitation Contribution : 9.2122 %
||T1||/||T2|| : 3.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.876959 |
| 2 1 | 2 1 | 2 | | -0.368364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060703
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.404845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1609569094 4.3798603039
2 0.2722234794 7.4075776885
3 0.4048452478 11.0163995829
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.839947999906553
@@ 2 2 -7.728681429956637
@@ 2 3 -7.596059661560775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3597 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
||T1||/||T2|| : 7.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.846517 |
| 2 1 | 2 1 | 2 | | -0.482620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0400 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
||T1||/||T2|| : 7.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.500629 |
| 2 1 | 2 1 | 2 | | 0.835902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2081 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7919 %
||T1||/||T2|| : 7.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.225918 |
| 2 1 | 3 1 | 3 | | -0.961736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026773
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= 0.404845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160957 4.379860
2 0.272223 7.407578
3 0.404845 11.016400
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 -7.596059661560775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3597 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
||T1||/||T2|| : 7.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.846517 |
| 2 1 | 2 1 | 2 | | -0.482620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0400 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
||T1||/||T2|| : 7.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.500629 |
| 2 1 | 2 1 | 2 | | 0.835902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2081 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7919 %
||T1||/||T2|| : 7.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.225918 |
| 2 1 | 3 1 | 3 | | -0.961736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026773
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= 0.272223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160957 4.379860
2 0.272223 7.407578
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.728681429956637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3597 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
||T1||/||T2|| : 7.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.846517 |
| 2 1 | 2 1 | 2 | | -0.482620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0400 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
||T1||/||T2|| : 7.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.500629 |
| 2 1 | 2 1 | 2 | | 0.835902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028000
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160957 4.379860
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.839947999906553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3597 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
||T1||/||T2|| : 7.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.846517 |
| 2 1 | 2 1 | 2 | | -0.482620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025615
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.447860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1775804370 4.8322094991
2 0.2835902816 7.7168841111
3 0.4478597795 12.1868845324
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.823324472349796
@@ 3 2 -7.717314627729827
@@ 3 3 -7.553045129833137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7878 %
Double Excitation Contribution : 9.2122 %
||T1||/||T2|| : 3.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.876959 |
| 3 1 | 2 1 | 2 | | -0.368364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5124 %
Double Excitation Contribution : 8.4876 %
||T1||/||T2|| : 3.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.376778 |
| 3 1 | 2 1 | 2 | | 0.878314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191324
Printed all double excitations greater than 0.058267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8511 %
Double Excitation Contribution : 8.1489 %
||T1||/||T2|| : 3.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.955629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.191678
Printed all double excitations greater than 0.057092
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= 0.447860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177580 4.832209
2 0.283590 7.716884
3 0.447860 12.186885
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 -7.553045129833136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7878 %
Double Excitation Contribution : 9.2122 %
||T1||/||T2|| : 3.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.876959 |
| 3 1 | 2 1 | 2 | | -0.368364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5124 %
Double Excitation Contribution : 8.4876 %
||T1||/||T2|| : 3.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.376778 |
| 3 1 | 2 1 | 2 | | 0.878314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191324
Printed all double excitations greater than 0.058267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8511 %
Double Excitation Contribution : 8.1489 %
||T1||/||T2|| : 3.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.955629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.191678
Printed all double excitations greater than 0.057092
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= 0.283590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177580 4.832209
2 0.283590 7.716884
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.717314627729827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7878 %
Double Excitation Contribution : 9.2122 %
||T1||/||T2|| : 3.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.876959 |
| 3 1 | 2 1 | 2 | | -0.368364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5124 %
Double Excitation Contribution : 8.4876 %
||T1||/||T2|| : 3.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.376778 |
| 3 1 | 2 1 | 2 | | 0.878314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191324
Printed all double excitations greater than 0.058267
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177580 4.832209
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.823324472349796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7878 %
Double Excitation Contribution : 9.2122 %
||T1||/||T2|| : 3.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.876959 |
| 3 1 | 2 1 | 2 | | -0.368364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060703
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.404845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1609569094 4.3798603039
2 0.2722234794 7.4075776885
3 0.4048452478 11.0163995829
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.839947999906553
@@ 3 2 -7.728681429956638
@@ 3 3 -7.596059661560775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3597 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
||T1||/||T2|| : 7.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.846517 |
| 3 1 | 2 1 | 2 | | -0.482620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0400 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
||T1||/||T2|| : 7.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.500629 |
| 3 1 | 2 1 | 2 | | 0.835902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2081 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7919 %
||T1||/||T2|| : 7.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.225918 |
| 3 1 | 3 1 | 3 | | -0.961736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026773
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= 0.404845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160957 4.379860
2 0.272223 7.407578
3 0.404845 11.016400
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 -7.596059661560775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3597 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
||T1||/||T2|| : 7.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.846517 |
| 3 1 | 2 1 | 2 | | -0.482620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0400 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
||T1||/||T2|| : 7.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.500629 |
| 3 1 | 2 1 | 2 | | 0.835902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2081 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7919 %
||T1||/||T2|| : 7.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.225918 |
| 3 1 | 3 1 | 3 | | -0.961736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026773
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= 0.272223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160957 4.379860
2 0.272223 7.407578
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.728681429956638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3597 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
||T1||/||T2|| : 7.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.846517 |
| 3 1 | 2 1 | 2 | | -0.482620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0400 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9600 %
||T1||/||T2|| : 7.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.500629 |
| 3 1 | 2 1 | 2 | | 0.835902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028000
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160957 4.379860
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.839947999906553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3597 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6403 %
||T1||/||T2|| : 7.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.846517 |
| 3 1 | 2 1 | 2 | | -0.482620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025615
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.700879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4319452828 11.7538290483
2 0.6026908121 16.4000512467
3 0.7008794805 19.0719008297
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.568959626526658
@@ 4 2 -7.398214097283813
@@ 4 3 -7.300025428808204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3985 %
Double Excitation Contribution : 10.6015 %
||T1||/||T2|| : 2.9039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.945508
Printed all double excitations greater than 0.065120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0916 %
Double Excitation Contribution : 98.9084 %
||T1||/||T2|| : 0.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.104479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.538677 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.446112 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.248360 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.446112 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.259079 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.248360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.020896
Printed all double excitations greater than 0.198905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.632105 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303028 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632104 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.303028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
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= 0.700879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431945 11.753829
2 0.602691 16.400051
3 0.700879 19.071901
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.300025428808203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3985 %
Double Excitation Contribution : 10.6015 %
||T1||/||T2|| : 2.9039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.945508
Printed all double excitations greater than 0.065120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0916 %
Double Excitation Contribution : 98.9084 %
||T1||/||T2|| : 0.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.104479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.538677 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.446112 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.248360 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.446112 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.259079 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.248360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.104479
Printed all double excitations greater than 0.198905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.632105 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303028 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632104 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.303028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
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= 0.602691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431945 11.753829
2 0.602691 16.400051
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.398214097283814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3985 %
Double Excitation Contribution : 10.6015 %
||T1||/||T2|| : 2.9039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.945508
Printed all double excitations greater than 0.065120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0916 %
Double Excitation Contribution : 98.9084 %
||T1||/||T2|| : 0.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.104479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.538677 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.446112 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.248360 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.446112 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.259079 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.248360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.104479
Printed all double excitations greater than 0.198905
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431945 11.753829
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.568959626526658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3985 %
Double Excitation Contribution : 10.6015 %
||T1||/||T2|| : 2.9039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.945508
Printed all double excitations greater than 0.065120
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.705848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4328211569 11.7776627934
2 0.5853416745 15.9279571996
3 0.7058482505 19.2071079391
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.568083752486997
@@ 4 2 -7.415563234817794
@@ 4 3 -7.295056658811243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9670 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0330 %
||T1||/||T2|| : 6.9418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989783 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.989783
Printed all double excitations greater than 0.028517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.526623 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.449879 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.264425 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.449888 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.301241 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.264412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
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 : 19.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1993 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8007 %
||T1||/||T2|| : 0.0447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.044642 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.630460 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.299703 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.630472 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.299683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.008928
Printed all double excitations greater than 0.199801
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= 0.705848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432821 11.777663
2 0.585342 15.927957
3 0.705848 19.207108
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.295056658811243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9670 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0330 %
||T1||/||T2|| : 6.9418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989783 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.989783
Printed all double excitations greater than 0.028517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.526623 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.449879 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.264425 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.449888 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.301241 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.264412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
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 : 19.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1993 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8007 %
||T1||/||T2|| : 0.0447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.044642 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.630460 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.299703 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.630472 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.299683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.008928
Printed all double excitations greater than 0.199801
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= 0.585342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432821 11.777663
2 0.585342 15.927957
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.415563234817794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9670 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0330 %
||T1||/||T2|| : 6.9418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989783 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.989783
Printed all double excitations greater than 0.028517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.526623 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.449879 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.264425 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.449888 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.301241 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.264412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
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= 0.432821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432821 11.777663
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.568083752486997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9670 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0330 %
||T1||/||T2|| : 6.9418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989783 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.989783
Printed all double excitations greater than 0.028517
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9689485438
Total MP2 energy: -7.9923036722
Total CC2 energy: -7.9923930719
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1490561 | 4.05602 | 32714.035 | 96.34 |
| ^1A1 | 2 | 0.2548889 | 6.93588 | 55941.649 | 97.23 |
| ^1A1 | 3 | 0.2891698 | 7.86871 | 63465.438 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1298043 | 3.53215 | 28488.748 | 99.51 |
| ^3A1 | 2 | 0.2235076 | 6.08195 | 49054.253 | 99.40 |
| ^3A1 | 3 | 0.2893690 | 7.87413 | 63509.165 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1866724 | 5.07961 | 40969.851 | 95.62 |
| ^1B1 | 2 | 0.2918115 | 7.94060 | 64045.230 | 96.18 |
| ^1B1 | 3 | 0.4575595 | 12.45083 | 100422.710 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1660660 | 4.51889 | 36447.284 | 99.46 |
| ^3B1 | 2 | 0.2783763 | 7.57500 | 61096.539 | 99.18 |
| ^3B1 | 3 | 0.4111437 | 11.18779 | 90235.606 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1866724 | 5.07961 | 40969.851 | 95.62 |
| ^1B2 | 2 | 0.2918115 | 7.94060 | 64045.230 | 96.18 |
| ^1B2 | 3 | 0.4575595 | 12.45083 | 100422.710 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1660660 | 4.51889 | 36447.284 | 99.46 |
| ^3B2 | 2 | 0.2783763 | 7.57500 | 61096.539 | 99.18 |
| ^3B2 | 3 | 0.4111437 | 11.18779 | 90235.606 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4442274 | 12.08804 | 97496.644 | 95.47 |
| ^1A2 | 2 | 0.7190002 | 19.56499 | 157802.313 | 0.21 |
| ^1A2 | 3 | 0.8569252 | 23.31812 | 188073.338 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4422723 | 12.03484 | 97067.552 | 99.40 |
| ^3A2 | 2 | 0.7183615 | 19.54761 | 157662.126 | 0.00 |
| ^3A2 | 3 | 0.8569255 | 23.31813 | 188073.398 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8433369611
2 ^1A1 -7.7375041618
3 ^1A1 -7.7032232553
1 ^3A1 -7.8625887839
2 ^3A1 -7.7688854466
3 ^3A1 -7.7030240240
1 ^1B1 -7.8057206955
2 ^1B1 -7.7005815278
3 ^1B1 -7.5348335359
1 ^3B1 -7.8263270261
2 ^3B1 -7.7140167547
3 ^3B1 -7.5812493947
1 ^1B2 -7.8057206955
2 ^1B2 -7.7005815278
3 ^1B2 -7.5348335359
1 ^3B2 -7.8263270261
2 ^3B2 -7.7140167547
3 ^3B2 -7.5812493947
1 ^1A2 -7.5481656725
2 ^1A2 -7.2733928233
3 ^1A2 -7.1354678823
1 ^3A2 -7.5501207579
2 ^3A2 -7.2740315640
3 ^3A2 -7.1354676126
Total SCF energy: -7.9689485438
Total RSTAR energy: -7.9923930719
Total CCSD energy: -8.0009049051
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1399621 | 3.80856 | 30718.138 | 91.35 |
| ^1A1 | 2 | 0.2455616 | 6.68207 | 53894.539 | 92.95 |
| ^1A1 | 3 | 0.2825089 | 7.68746 | 62003.535 | 91.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1269496 | 3.45447 | 27862.218 | 98.78 |
| ^3A1 | 2 | 0.2201506 | 5.99060 | 48317.476 | 98.55 |
| ^3A1 | 3 | 0.2820884 | 7.67601 | 61911.237 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1775804 | 4.83221 | 38974.400 | 90.79 |
| ^1B1 | 2 | 0.2835903 | 7.71688 | 62240.871 | 91.51 |
| ^1B1 | 3 | 0.4478598 | 12.18688 | 98293.858 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1609569 | 4.37986 | 35325.957 | 98.36 |
| ^3B1 | 2 | 0.2722235 | 7.40758 | 59746.146 | 98.04 |
| ^3B1 | 3 | 0.4048452 | 11.01640 | 88853.260 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1775804 | 4.83221 | 38974.400 | 90.79 |
| ^1B2 | 2 | 0.2835903 | 7.71688 | 62240.871 | 91.51 |
| ^1B2 | 3 | 0.4478598 | 12.18688 | 98293.858 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1609569 | 4.37986 | 35325.957 | 98.36 |
| ^3B2 | 2 | 0.2722235 | 7.40758 | 59746.146 | 98.04 |
| ^3B2 | 3 | 0.4048452 | 11.01640 | 88853.260 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4319453 | 11.75383 | 94801.030 | 89.40 |
| ^1A2 | 2 | 0.6026908 | 16.40005 | 132275.342 | 1.09 |
| ^1A2 | 3 | 0.7008795 | 19.07190 | 153825.263 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4328212 | 11.77766 | 94993.262 | 97.97 |
| ^3A2 | 2 | 0.5853417 | 15.92796 | 128467.646 | 0.00 |
| ^3A2 | 3 | 0.7058482 | 19.20711 | 154915.782 | 0.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8609427699
2 ^1A1 -7.7553433146
3 ^1A1 -7.7183960094
1 ^3A1 -7.8739552963
2 ^3A1 -7.7807542819
3 ^3A1 -7.7188165520
1 ^1B1 -7.8233244713
2 ^1B1 -7.7173146268
3 ^1B1 -7.5530451286
1 ^3B1 -7.8399479994
2 ^3B1 -7.7286814294
3 ^3B1 -7.5960596619
1 ^1B2 -7.8233244713
2 ^1B2 -7.7173146268
3 ^1B2 -7.5530451286
1 ^3B2 -7.8399479994
2 ^3B2 -7.7286814294
3 ^3B2 -7.5960596619
1 ^1A2 -7.5689596255
2 ^1A2 -7.3982140973
3 ^1A2 -7.3000254288
1 ^3A2 -7.5680837523
2 ^3A2 -7.4155632348
3 ^3A2 -7.2950566588
Total SCF energy: -7.9689485438
Total RSTAR energy: -8.0009049051
Total CC3 energy: -8.0009049093
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1399621 | 3.80856 | 30718.139 | 91.35 |
| ^1A1 | 2 | 0.2455616 | 6.68207 | 53894.539 | 92.95 |
| ^1A1 | 3 | 0.2825089 | 7.68746 | 62003.536 | 91.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1269496 | 3.45447 | 27862.218 | 98.78 |
| ^3A1 | 2 | 0.2201506 | 5.99060 | 48317.478 | 98.55 |
| ^3A1 | 3 | 0.2820884 | 7.67601 | 61911.238 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1775804 | 4.83221 | 38974.401 | 90.79 |
| ^1B1 | 2 | 0.2835903 | 7.71688 | 62240.872 | 91.51 |
| ^1B1 | 3 | 0.4478598 | 12.18688 | 98293.859 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1609569 | 4.37986 | 35325.958 | 98.36 |
| ^3B1 | 2 | 0.2722235 | 7.40758 | 59746.147 | 98.04 |
| ^3B1 | 3 | 0.4048452 | 11.01640 | 88853.261 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1775804 | 4.83221 | 38974.401 | 90.79 |
| ^1B2 | 2 | 0.2835903 | 7.71688 | 62240.872 | 91.51 |
| ^1B2 | 3 | 0.4478598 | 12.18688 | 98293.859 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1609569 | 4.37986 | 35325.958 | 98.36 |
| ^3B2 | 2 | 0.2722235 | 7.40758 | 59746.147 | 98.04 |
| ^3B2 | 3 | 0.4048452 | 11.01640 | 88853.261 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4319453 | 11.75383 | 94801.031 | 89.40 |
| ^1A2 | 2 | 0.6026908 | 16.40005 | 132275.343 | 1.09 |
| ^1A2 | 3 | 0.7008795 | 19.07190 | 153825.264 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4328212 | 11.77766 | 94993.263 | 97.97 |
| ^3A2 | 2 | 0.5853417 | 15.92796 | 128467.647 | 0.00 |
| ^3A2 | 3 | 0.7058483 | 19.20711 | 154915.783 | 0.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8609427666
2 ^1A1 -7.7553433183
3 ^1A1 -7.7183960101
1 ^3A1 -7.8739553003
2 ^3A1 -7.7807542794
3 ^3A1 -7.7188165523
1 ^1B1 -7.8233244723
2 ^1B1 -7.7173146277
3 ^1B1 -7.5530451298
1 ^3B1 -7.8399479999
2 ^3B1 -7.7286814300
3 ^3B1 -7.5960596616
1 ^1B2 -7.8233244723
2 ^1B2 -7.7173146277
3 ^1B2 -7.5530451298
1 ^3B2 -7.8399479999
2 ^3B2 -7.7286814300
3 ^3B2 -7.5960596616
1 ^1A2 -7.5689596265
2 ^1A2 -7.3982140973
3 ^1A2 -7.3000254288
1 ^3A2 -7.5680837525
2 ^3A2 -7.4155632348
3 ^3A2 -7.2950566588
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 117.428 17.864
Date and time (Linux) : Wed Oct 9 17:21:56 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 58 seconds
Total wall time used in DALTON: 17.90 seconds
Date and time (Linux) : Wed Oct 9 17:21:56 2019
Host name : nazare020.cluster
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