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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 17:20:08 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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 -0.28888916 Isotope 1
1 : 0.00000000 0.00000000 2.01111084 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 -0.2888891589
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0111108411
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.305423 0.000000 1.000000 0.000000
IC 1.305423 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 387138.14 MHz ( 12.913538 cm-1)
@ Nuclear repulsion energy : 1.304347826087 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 1.14444336 2.90888470 9.70299492
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.498994 -0.574880 -0.164311 -0.065815
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 17:20:08 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.92457140366 4.77D-01 -7.92D+00 2 0 0 0
Virial theorem: -V/T = 1.944944
@ MULPOP Li 0.60; H -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.94974224412 1.28D-01 -2.52D-02 2 0 0 0
Virial theorem: -V/T = 1.967683
@ MULPOP Li 0.11; H -0.11;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.95216397037 2.34D-02 -2.42D-03 2 0 0 0
Virial theorem: -V/T = 1.973016
@ MULPOP Li -0.06; H 0.06;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.95234706669 4.54D-03 -1.83D-04 2 0 0 0
Virial theorem: -V/T = 1.973572
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 5 -7.95235778171 1.09D-03 -1.07D-05 2 0 0 0
Virial theorem: -V/T = 1.973626
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 6 -7.95235852450 1.21D-04 -7.43D-07 2 0 0 0
Virial theorem: -V/T = 1.973659
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 7 -7.95235853195 1.35D-05 -7.46D-09 2 0 0 0
Virial theorem: -V/T = 1.973663
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 8 -7.95235853202 1.45D-06 -6.43D-11 2 0 0 0
Virial theorem: -V/T = 1.973663
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 9 -7.95235853202 2.59D-07 -6.82D-13 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.952358532020 2.59D-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 -2.43113646 -0.31851065 0.00696163 0.09654842 0.15063601
0.32127294 0.37462551 0.69960448 0.93458603 1.06574590
2.10678726
2 B1 0.04542425 0.18442954 0.36799691 1.81786694
3 B2 0.04542425 0.18442954 0.36799691 1.81786694
4 A2 0.37462551
E(LUMO) : 0.00696163 au (symmetry 1)
- E(HOMO) : -0.31851065 au (symmetry 1)
------------------------------------------
gap : 0.32547228 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.952358532020
@ Nuclear repulsion: 1.304347826087
@ Electronic energy: -9.256706358106
@ Final gradient norm: 0.000000258791
Date and time (Linux) : Wed Oct 9 17:20:08 2019
Host name : nazare063.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 0.9919 -0.0290 -0.0819 0.0205 0.1941 -0.1482 -0.0000
2 Li :s -0.0130 0.4215 -0.0015 0.0467 0.8229 -0.4278 -0.0000
3 Li :s -0.0015 0.0609 0.8671 -0.7795 -1.4939 0.3797 -0.0000
4 Li :pz -0.0193 0.3809 -0.1264 0.3777 -1.0007 -0.4075 -0.0000
5 Li :pz 0.0040 -0.0320 -0.5091 -1.0613 0.4035 0.2128 0.0000
6 Li :dxx 0.0008 -0.0251 -0.0263 0.0157 0.1333 -0.3031 -0.5000
7 Li :dyy 0.0008 -0.0251 -0.0263 0.0157 0.1333 -0.3031 0.5000
8 Li :dzz -0.0044 0.0358 0.0297 0.0198 0.0895 0.4538 0.0000
9 H :s 0.0167 0.7476 -0.1262 0.1607 0.0083 0.1691 -0.0000
10 H :s 0.0133 -0.2857 -0.1288 0.3158 0.5404 -0.0094 0.0000
11 H :pz -0.0009 -0.0235 0.0107 -0.0086 -0.0461 -0.0073 -0.0000
Orbital 8 9 10 11
1 Li :s -0.6222 -0.4429 -2.5357 2.4347
2 Li :s -2.9277 -0.1556 -6.3867 5.8040
3 Li :s -0.5204 0.1504 0.6010 -0.3663
4 Li :pz 0.4145 -0.8663 -3.6449 2.8227
5 Li :pz -0.1665 -0.2127 0.4045 -0.3284
6 Li :dxx 0.8465 -0.3335 1.0130 -0.9007
7 Li :dyy 0.8465 -0.3335 1.0130 -0.9007
8 Li :dzz 1.0995 -0.5432 -0.5008 -0.0300
9 H :s -0.8077 -2.1216 1.1367 -0.0776
10 H :s 0.5016 4.0281 4.5480 -4.3258
11 H :pz -0.0053 0.1493 0.1581 1.2092
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0582 -1.2727 0.1387 -0.3144
2 Li :px 0.9606 0.8503 -0.0430 0.1175
3 Li :dxz -0.0513 0.1042 0.9993 -0.3435
4 H :px 0.0105 -0.0070 -0.0176 1.0919
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0582 -1.2727 0.1387 -0.3144
2 Li :py 0.9606 0.8503 -0.0430 0.1175
3 Li :dyz -0.0513 0.1042 0.9993 -0.3435
4 H :py 0.0105 -0.0070 -0.0176 1.0919
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 17:20:08 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -7.9788149683391918
Iter. 1: Coupled cluster CC2 energy : -7.9788136079657024
Iter. 2: Coupled cluster CC2 energy : -7.9789074863942879
Iter. 3: Coupled cluster CC2 energy : -7.9789141823387144
Iter. 4: Coupled cluster CC2 energy : -7.9789116913686557
Iter. 5: Coupled cluster CC2 energy : -7.9789120152357640
Iter. 6: Coupled cluster CC2 energy : -7.9789120461412386
Iter. 7: Coupled cluster CC2 energy : -7.9789120343461652
Iter. 8: Coupled cluster CC2 energy : -7.9789120336567834
CC2 energy converged to within 0.10D-07 is -7.978912033657
Final 2-norm of the CC vector function: 2.41228053D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9523585320
Total MP2 energy: -7.9788149683
Total CC2 energy: -7.9789120337
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 264
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1505001853 4.0953183649
2 0.2560396150 6.9671923357
3 0.2892852790 7.8718528723
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.828411848392451
@@ 1 2 -7.722872418695357
@@ 1 3 -7.689626754688316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4529 %
Double Excitation Contribution : 3.5471 %
||T1||/||T2|| : 5.2146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.927880 |
| 1 1 | 3 2 | 12 | | 0.287386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.084558 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.112170 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.077924 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.039116 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.055271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196421
Printed all double excitations greater than 0.037668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1578 %
Double Excitation Contribution : 2.8422 %
||T1||/||T2|| : 5.8467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.968981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.050164 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.116834 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.053833 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.046781 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.054363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1197 %
Double Excitation Contribution : 3.8803 %
||T1||/||T2|| : 4.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.300612 |
| 1 1 | 3 2 | 12 | | 0.922428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.041029 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.091986 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.106997 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.080459 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.060773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039397
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1316037395 3.5811199185
2 0.2254051204 6.1335853331
3 0.2893399065 7.8733393625
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.847308294175861
@@ 1 2 -7.753506913293680
@@ 1 3 -7.689572127177777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5047 %
Double Excitation Contribution (+/-): 0.0024 % / 0.4929 %
||T1||/||T2|| : 14.1741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.887249 |
| 1 1 | 2 2 | 11 | | -0.338781 |
| 1 1 | 3 2 | 12 | | 0.249697 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037791 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.036092 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.019356 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.028257 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.014236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3845 %
Double Excitation Contribution (+/-): 0.0015 % / 0.6140 %
||T1||/||T2|| : 12.7072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.303145 |
| 1 1 | 2 2 | 11 | | 0.908244 |
| 1 1 | 3 2 | 12 | | 0.221889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053497 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.017308 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.025834 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.026300 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.030841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0811 %
Double Excitation Contribution (+/-): 0.0023 % / 0.9166 %
||T1||/||T2|| : 10.3841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.314095 |
| 1 1 | 3 2 | 12 | | 0.933449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.036145 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.036541 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.051063 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.040043 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.021719 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.029227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019171
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1889400336 5.1413198460
2 0.2938456445 7.9959467301
3 0.4598915955 12.5142868996
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.789972000091492
@@ 2 2 -7.685066389185562
@@ 2 3 -7.519020438173314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6991 %
Double Excitation Contribution : 4.3009 %
||T1||/||T2|| : 4.7171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.902964 |
| 2 1 | 2 2 | 6 | | -0.373265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.090977 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.116438 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.083659 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.047937 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.059371 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2644 %
Double Excitation Contribution : 3.7356 %
||T1||/||T2|| : 5.0764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.372993 |
| 2 1 | 2 2 | 6 | | 0.906825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069790 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075724 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.085438 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.088722 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.059754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0361 %
Double Excitation Contribution : 2.9639 %
||T1||/||T2|| : 5.7218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.983696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.040456 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.039169 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.055117 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.083913 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.070670 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.053001 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.065115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034432
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1670606579 4.5459517489
2 0.2793571430 7.6016945508
3 0.4140466079 11.2667813296
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.811851375741439
@@ 2 2 -7.699554890626708
@@ 2 3 -7.564865425712917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4691 %
Double Excitation Contribution (+/-): 0.0017 % / 0.5293 %
||T1||/||T2|| : 13.6873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.833240 |
| 2 1 | 2 2 | 6 | | -0.511435 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027235 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041661 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028277 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.019567 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.025738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1807 %
Double Excitation Contribution (+/-): 0.0016 % / 0.8177 %
||T1||/||T2|| : 11.0027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.534747 |
| 2 1 | 2 2 | 6 | | 0.819622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027977 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040838 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025855 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.018528 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.020850 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028771 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.039842 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026878 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.022212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4127 %
Double Excitation Contribution (+/-): 0.0018 % / 0.5855 %
||T1||/||T2|| : 13.0103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.252506 |
| 2 1 | 3 2 | 7 | | 0.961065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019838 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018350 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.032664 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038469 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030720 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.023857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015327
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1889400336 5.1413198460
2 0.2938456445 7.9959467301
3 0.4598915955 12.5142868996
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.789972000091491
@@ 3 2 -7.685066389185561
@@ 3 3 -7.519020438173314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6991 %
Double Excitation Contribution : 4.3009 %
||T1||/||T2|| : 4.7171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.902964 |
| 3 1 | 2 2 | 6 | | -0.373265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.090977 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.116438 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.083659 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.047937 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.059371 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2644 %
Double Excitation Contribution : 3.7356 %
||T1||/||T2|| : 5.0764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.372993 |
| 3 1 | 2 2 | 6 | | 0.906825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069790 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075724 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.085438 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.088722 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.059754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0361 %
Double Excitation Contribution : 2.9639 %
||T1||/||T2|| : 5.7218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.983696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.040456 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.039169 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.055117 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.083913 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.070670 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.053001 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.065115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034432
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1670606579 4.5459517489
2 0.2793571430 7.6016945508
3 0.4140466079 11.2667813296
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.811851375741440
@@ 3 2 -7.699554890626709
@@ 3 3 -7.564865425712918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4691 %
Double Excitation Contribution (+/-): 0.0017 % / 0.5293 %
||T1||/||T2|| : 13.6873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.833240 |
| 3 1 | 2 2 | 6 | | -0.511435 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027235 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041661 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028277 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.019567 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.025738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1807 %
Double Excitation Contribution (+/-): 0.0016 % / 0.8177 %
||T1||/||T2|| : 11.0027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.534747 |
| 3 1 | 2 2 | 6 | | 0.819622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027977 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040838 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025855 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.018528 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.020850 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028771 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.039842 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026878 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.022212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4127 %
Double Excitation Contribution (+/-): 0.0018 % / 0.5855 %
||T1||/||T2|| : 13.0103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.252506 |
| 3 1 | 3 2 | 7 | | 0.961065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019838 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018350 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.032664 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038469 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030720 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.023857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015327
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4461765617 12.1410818454
2 0.7284723615 19.8227413150
3 0.8668750901 23.5888711392
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.532735471975915
@@ 4 2 -7.250439672160709
@@ 4 3 -7.112036943541425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5592 %
Double Excitation Contribution : 4.4408 %
||T1||/||T2|| : 4.6388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.977542 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.047354 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043339 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043339 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.055405 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.081684 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.096737 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.096242 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.043034 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.059731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.195509
Printed all double excitations greater than 0.042146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1946 %
Double Excitation Contribution : 99.8054 %
||T1||/||T2|| : 0.0442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.044108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008822
Printed all double excitations greater than 0.199805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.707107 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no.139
Start vector guessed from diagonal
... selected element no.140
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4438489518 12.0777443574
2 0.7278698066 19.8063449614
3 0.8668757695 23.5888896252
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.535063081899788
@@ 4 2 -7.251042227086414
@@ 4 3 -7.112036264192341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4116 %
Double Excitation Contribution (+/-): 0.0016 % / 0.5868 %
||T1||/||T2|| : 12.9983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.997053 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.032147 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.043606 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.035844 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.019091 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.029533 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.015499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0007 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9993 %
||T1||/||T2|| : 0.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.002587 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.999997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000517
Printed all double excitations greater than 0.199999
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.9789120336567834
Iter. 1: Coupled cluster CCSD energy : -7.9851203549495624
Iter. 2: Coupled cluster CCSD energy : -7.9876490974922394
Iter. 3: Coupled cluster CCSD energy : -7.9877452364505777
Iter. 4: Coupled cluster CCSD energy : -7.9877935864324190
Iter. 5: Coupled cluster CCSD energy : -7.9877893538198022
Iter. 6: Coupled cluster CCSD energy : -7.9877885798238131
Iter. 7: Coupled cluster CCSD energy : -7.9877904691722961
Iter. 8: Coupled cluster CCSD energy : -7.9877908519018401
Iter. 9: Coupled cluster CCSD energy : -7.9877907895288320
Iter. 10: Coupled cluster CCSD energy : -7.9877907580156746
Iter. 11: Coupled cluster CCSD energy : -7.9877907568919664
CCSD energy converged to within 0.10D-07 is -7.987790756892
Final 2-norm of the CC vector function: 3.17660426D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9523585320
Total RSTAR energy: -7.9789120337
Total CCSD energy: -7.9877907569
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 264
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1418024040 3.8586396961
2 0.2468024629 6.7158366425
3 0.2829522664 7.6995228330
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.845988352929762
@@ 1 2 -7.740988293971256
@@ 1 3 -7.704838490532685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6299 %
Double Excitation Contribution : 8.3701 %
||T1||/||T2|| : 3.3087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.900974 |
| 1 1 | 3 2 | 12 | | 0.284372 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.106598 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.165747 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126192 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065584 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.191447
Printed all double excitations greater than 0.057862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9269 %
Double Excitation Contribution : 7.0731 %
||T1||/||T2|| : 3.6246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.942510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086196 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.163101 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.100035 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.085490 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192797
Printed all double excitations greater than 0.053191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1616 %
Double Excitation Contribution : 7.8384 %
||T1||/||T2|| : 3.4290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.306012 |
| 1 1 | 3 2 | 12 | | 0.897215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.105274 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.149828 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.123107 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.068429 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.110123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.192002
Printed all double excitations greater than 0.055994
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1289456967 3.5087908943
2 0.2219620880 6.0398956555
3 0.2824354777 7.6854602977
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.858845060223781
@@ 1 2 -7.765828668933515
@@ 1 3 -7.705355279212244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7928 %
Double Excitation Contribution (+/-): 0.0029 % / 1.2043 %
||T1||/||T2|| : 9.0462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.894392 |
| 1 1 | 2 2 | 11 | | -0.308132 |
| 1 1 | 3 2 | 12 | | 0.259546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055987 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052443 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034028 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050637 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5398 %
Double Excitation Contribution (+/-): 0.0014 % / 1.4589 %
||T1||/||T2|| : 8.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.251396 |
| 1 1 | 2 2 | 11 | | 0.920988 |
| 1 1 | 3 2 | 12 | | 0.218468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074228 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044901 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037722 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9048 %
Double Excitation Contribution (+/-): 0.0025 % / 2.0927 %
||T1||/||T2|| : 6.8358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.319610 |
| 1 1 | 3 2 | 12 | | 0.923919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038926 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055546 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.075131 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.061716 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.036192 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.055625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028950
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1801009515 4.9007961891
2 0.2860693926 7.7843441516
3 0.4502282322 12.2513334077
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.807689805346615
@@ 2 2 -7.701721364334547
@@ 2 3 -7.537562524722313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9807 %
Double Excitation Contribution : 9.0193 %
||T1||/||T2|| : 3.1761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.873692 |
| 2 1 | 2 2 | 6 | | -0.378939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111558 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155401 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119501 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076130 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111887 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066282 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7567 %
Double Excitation Contribution : 8.2433 %
||T1||/||T2|| : 3.3363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.385836 |
| 2 1 | 2 2 | 6 | | 0.876032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076230 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111015 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.135719 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131670 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057628 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.191579
Printed all double excitations greater than 0.057422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9630 %
Double Excitation Contribution : 8.0370 %
||T1||/||T2|| : 3.3827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.956596 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097166 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158031 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124062 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089577 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124735 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.056745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.191795
Printed all double excitations greater than 0.056699
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1623361186 4.4173904940
2 0.2735536261 7.4437728212
3 0.4079367826 11.1005245252
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.825454638305544
@@ 2 2 -7.714237130815008
@@ 2 3 -7.579853974274046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4158 %
Double Excitation Contribution (+/-): 0.0019 % / 1.5824 %
||T1||/||T2|| : 7.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.835557 |
| 2 1 | 2 2 | 6 | | -0.501882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044466 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065429 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048488 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033321 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049006 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030618 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0799 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9185 %
||T1||/||T2|| : 7.1471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.518556 |
| 2 1 | 2 2 | 6 | | 0.825595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032675 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048789 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035837 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027973 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038016 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045570 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064756 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047218 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028413 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198071
Printed all double excitations greater than 0.027713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2459 %
Double Excitation Contribution (+/-): 0.0020 % / 1.7521 %
||T1||/||T2|| : 7.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.226070 |
| 2 1 | 3 2 | 7 | | 0.962051 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028970 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026956 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057324 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068885 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052239 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027952 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026488
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1801009515 4.9007961891
2 0.2860693926 7.7843441516
3 0.4502282322 12.2513334077
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.807689805346614
@@ 3 2 -7.701721364334547
@@ 3 3 -7.537562524722312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9807 %
Double Excitation Contribution : 9.0193 %
||T1||/||T2|| : 3.1761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.873692 |
| 3 1 | 2 2 | 6 | | -0.378939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111558 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155401 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119501 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076130 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111887 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066282 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7567 %
Double Excitation Contribution : 8.2433 %
||T1||/||T2|| : 3.3363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.385836 |
| 3 1 | 2 2 | 6 | | 0.876032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076230 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111015 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.135719 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131670 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057628 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.191579
Printed all double excitations greater than 0.057422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9630 %
Double Excitation Contribution : 8.0370 %
||T1||/||T2|| : 3.3827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.956596 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097166 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158031 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124062 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089577 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124735 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.056745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.191795
Printed all double excitations greater than 0.056699
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1623361186 4.4173904940
2 0.2735536261 7.4437728212
3 0.4079367826 11.1005245252
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.825454638305546
@@ 3 2 -7.714237130815008
@@ 3 3 -7.579853974274045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4158 %
Double Excitation Contribution (+/-): 0.0019 % / 1.5824 %
||T1||/||T2|| : 7.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.835557 |
| 3 1 | 2 2 | 6 | | -0.501882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044466 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065429 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048488 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033321 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049006 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030618 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0799 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9185 %
||T1||/||T2|| : 7.1471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.518556 |
| 3 1 | 2 2 | 6 | | 0.825595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032675 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048789 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035837 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027973 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038016 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045570 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064756 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047218 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028413 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198071
Printed all double excitations greater than 0.027713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2459 %
Double Excitation Contribution (+/-): 0.0020 % / 1.7521 %
||T1||/||T2|| : 7.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.226070 |
| 3 1 | 3 2 | 7 | | 0.962051 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028970 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026956 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057324 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068885 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052239 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027952 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026488
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4338914424 11.8067867450
2 0.6074419348 16.5293358736
3 0.7079559724 19.2644619680
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.553899314475095
@@ 4 2 -7.380348822071881
@@ 4 3 -7.279834784519755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4375 %
Double Excitation Contribution : 10.5625 %
||T1||/||T2|| : 2.9099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945713 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068251 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068251 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.083726 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108288 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150433 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123757 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070779 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.189143
Printed all double excitations greater than 0.065000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2368 %
Double Excitation Contribution : 98.7632 %
||T1||/||T2|| : 0.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.111208 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.512009 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.453076 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.238303 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.453076 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.292569 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.238303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.022242
Printed all double excitations greater than 0.198759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.635051 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.297111 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.635051 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.297111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4348138307 11.8318862064
2 0.5889470925 16.0260656138
3 0.7129297977 19.3998066404
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.552976926213481
@@ 4 2 -7.398843664374067
@@ 4 3 -7.274860959176916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0306 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9677 %
||T1||/||T2|| : 7.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.990104 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057532 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079285 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.063989 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036094 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0051 % / 99.9949 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.497489 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.455679 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.253663 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.455682 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.337446 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.253659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
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 : 19.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2095 %
Double Excitation Contribution (+/-): 0.0020 % / 99.7884 %
||T1||/||T2|| : 0.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.045773 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.633397 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.293752 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.633399 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.293748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.009155
Printed all double excitations greater than 0.199790
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.9877907568919664
Iter. 1: Coupled cluster CC3 energy : -7.9878114293739042
Iter. 2: Coupled cluster CC3 energy : -7.9878149146020858
Iter. 3: Coupled cluster CC3 energy : -7.9878160290405198
Iter. 4: Coupled cluster CC3 energy : -7.9878162621675051
Iter. 5: Coupled cluster CC3 energy : -7.9878162766333540
Iter. 6: Coupled cluster CC3 energy : -7.9878162635540582
Iter. 7: Coupled cluster CC3 energy : -7.9878162592602378
CC3 energy converged to within 0.10D-07 is -7.987816259260
Final 2-norm of the CC vector function: 6.67815321D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9523585320
Total RSTAR energy: -7.9877907569
Total CC3 energy: -7.9878162593
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 264
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.282952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1417362127 3.8568385400
2 0.2468108432 6.7160646814
3 0.2829478566 7.6994028362
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.846080046570493
@@ 1 2 -7.741005416064491
@@ 1 3 -7.704868402701509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5706 %
Double Excitation Contribution : 8.4294 %
||T1||/||T2|| : 3.2959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.900554 |
| 1 1 | 3 2 | 12 | | 0.284419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107103 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.166447 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126638 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065601 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191385
Printed all double excitations greater than 0.058067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8942 %
Double Excitation Contribution : 7.1058 %
||T1||/||T2|| : 3.6157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.942296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086530 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.163553 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.100323 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.085571 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192763
Printed all double excitations greater than 0.053313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1156 %
Double Excitation Contribution : 7.8844 %
||T1||/||T2|| : 3.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.306268 |
| 1 1 | 3 2 | 12 | | 0.897006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.105742 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.150357 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.123530 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.068511 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.110248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.191954
Printed all double excitations greater than 0.056158
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= 0.282948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141736 3.856839
2 0.246811 6.716065
3 0.282948 7.699403
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 -7.704868402677179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5706 %
Double Excitation Contribution : 8.4294 %
||T1||/||T2|| : 3.2959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.900554 |
| 1 1 | 3 2 | 12 | | 0.284419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107103 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.166447 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126638 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065601 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191385
Printed all double excitations greater than 0.058067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8942 %
Double Excitation Contribution : 7.1058 %
||T1||/||T2|| : 3.6157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.942296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086530 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.163553 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.100323 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.085571 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192763
Printed all double excitations greater than 0.053313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1156 %
Double Excitation Contribution : 7.8844 %
||T1||/||T2|| : 3.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.306268 |
| 1 1 | 3 2 | 12 | | 0.897006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.105742 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.150357 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.123530 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.068511 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.110248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.191954
Printed all double excitations greater than 0.056158
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= 0.246811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141737 3.856851
2 0.246811 6.716057
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 -7.741005696104184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5706 %
Double Excitation Contribution : 8.4294 %
||T1||/||T2|| : 3.2959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.900554 |
| 1 1 | 3 2 | 12 | | 0.284419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107103 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.166447 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126638 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065601 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191385
Printed all double excitations greater than 0.058067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8942 %
Double Excitation Contribution : 7.1058 %
||T1||/||T2|| : 3.6157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.942296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086530 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.163553 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.100323 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.085571 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192763
Printed all double excitations greater than 0.053314
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141738 3.856886
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.846078305958883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5706 %
Double Excitation Contribution : 8.4294 %
||T1||/||T2|| : 3.2959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.900554 |
| 1 1 | 3 2 | 12 | | 0.284419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107103 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.166447 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126638 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065601 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191385
Printed all double excitations greater than 0.058067
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.282435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1289981815 3.5102190800
2 0.2220068173 6.0411128041
3 0.2824374634 7.6855143312
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.858818077729318
@@ 1 2 -7.765809441912477
@@ 1 3 -7.705378795884438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7846 %
Double Excitation Contribution (+/-): 0.0030 % / 1.2124 %
||T1||/||T2|| : 9.0153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.894369 |
| 1 1 | 2 2 | 11 | | -0.307902 |
| 1 1 | 3 2 | 12 | | 0.259779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056230 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052661 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034098 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050698 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5318 %
Double Excitation Contribution (+/-): 0.0014 % / 1.4668 %
||T1||/||T2|| : 8.1920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.251131 |
| 1 1 | 2 2 | 11 | | 0.921000 |
| 1 1 | 3 2 | 12 | | 0.218459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074534 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045009 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037739 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8912 %
Double Excitation Contribution (+/-): 0.0027 % / 2.1062 %
||T1||/||T2|| : 6.8132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.319720 |
| 1 1 | 3 2 | 12 | | 0.923783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039066 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055836 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.075409 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.061947 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.036242 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.055697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197880
Printed all double excitations greater than 0.029044
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= 0.282437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128998 3.510219
2 0.222007 6.041113
3 0.282437 7.685514
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 -7.705378795844691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7846 %
Double Excitation Contribution (+/-): 0.0030 % / 1.2124 %
||T1||/||T2|| : 9.0153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.894369 |
| 1 1 | 2 2 | 11 | | -0.307902 |
| 1 1 | 3 2 | 12 | | 0.259779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056230 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052661 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034098 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050698 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5318 %
Double Excitation Contribution (+/-): 0.0014 % / 1.4668 %
||T1||/||T2|| : 8.1920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.251131 |
| 1 1 | 2 2 | 11 | | 0.921000 |
| 1 1 | 3 2 | 12 | | 0.218459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074534 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045009 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037739 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8912 %
Double Excitation Contribution (+/-): 0.0027 % / 2.1062 %
||T1||/||T2|| : 6.8132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.319720 |
| 1 1 | 3 2 | 12 | | 0.923783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039066 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055836 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.075409 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.061947 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.036242 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.055697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197880
Printed all double excitations greater than 0.029044
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= 0.222007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128997 3.510182
2 0.222006 6.041084
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.765810503567174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7846 %
Double Excitation Contribution (+/-): 0.0030 % / 1.2124 %
||T1||/||T2|| : 9.0153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.894369 |
| 1 1 | 2 2 | 11 | | -0.307901 |
| 1 1 | 3 2 | 12 | | 0.259780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056230 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052661 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034098 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050698 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5318 %
Double Excitation Contribution (+/-): 0.0014 % / 1.4668 %
||T1||/||T2|| : 8.1920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.251127 |
| 1 1 | 2 2 | 11 | | 0.921002 |
| 1 1 | 3 2 | 12 | | 0.218458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074534 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045009 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037739 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024234
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128995 3.510126
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.858821506338497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7846 %
Double Excitation Contribution (+/-): 0.0030 % / 1.2124 %
||T1||/||T2|| : 9.0153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.894369 |
| 1 1 | 2 2 | 11 | | -0.307901 |
| 1 1 | 3 2 | 12 | | 0.259780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056230 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052661 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034098 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050698 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022049
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.450228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1800728698 4.9000320468
2 0.2860299965 7.7832721304
3 0.4502333409 12.2514724231
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.807743389428255
@@ 2 2 -7.701786262756495
@@ 2 3 -7.537582918368860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9325 %
Double Excitation Contribution : 9.0675 %
||T1||/||T2|| : 3.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.873250 |
| 2 1 | 2 2 | 6 | | -0.379313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112027 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155862 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119821 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076172 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111953 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066574 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190717
Printed all double excitations greater than 0.060225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7164 %
Double Excitation Contribution : 8.2836 %
||T1||/||T2|| : 3.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.386269 |
| 2 1 | 2 2 | 6 | | 0.875609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076571 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111445 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136078 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131941 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057642 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.191537
Printed all double excitations greater than 0.057562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9186 %
Double Excitation Contribution : 8.0814 %
||T1||/||T2|| : 3.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.956372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097586 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158575 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124447 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089666 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191748
Printed all double excitations greater than 0.056855
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= 0.450233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180073 4.900032
2 0.286030 7.783272
3 0.450233 12.251472
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 -7.537582918386858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9325 %
Double Excitation Contribution : 9.0675 %
||T1||/||T2|| : 3.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.873250 |
| 2 1 | 2 2 | 6 | | -0.379313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112027 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155862 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119821 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076172 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111953 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066574 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190717
Printed all double excitations greater than 0.060225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7164 %
Double Excitation Contribution : 8.2836 %
||T1||/||T2|| : 3.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.386269 |
| 2 1 | 2 2 | 6 | | 0.875609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076571 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111445 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136078 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131941 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057642 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.191537
Printed all double excitations greater than 0.057562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9186 %
Double Excitation Contribution : 8.0814 %
||T1||/||T2|| : 3.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.956372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097586 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158575 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124447 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089666 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191748
Printed all double excitations greater than 0.056855
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= 0.286030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180075 4.900080
2 0.286032 7.783324
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.701784355316986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9324 %
Double Excitation Contribution : 9.0676 %
||T1||/||T2|| : 3.1667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.873256 |
| 2 1 | 2 2 | 6 | | -0.379299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112030 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155866 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119820 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076173 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111952 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066571 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190717
Printed all double excitations greater than 0.060225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7167 %
Double Excitation Contribution : 8.2833 %
||T1||/||T2|| : 3.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.386255 |
| 2 1 | 2 2 | 6 | | 0.875617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076548 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111448 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136077 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131937 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057645 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.191538
Printed all double excitations greater than 0.057561
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180076 4.900108
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.807740601445926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9344 %
Double Excitation Contribution : 9.0656 %
||T1||/||T2|| : 3.1671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.873268 |
| 2 1 | 2 2 | 6 | | -0.379298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112007 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155834 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119806 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076168 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111960 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066570 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190719
Printed all double excitations greater than 0.060218
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.407937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1623390876 4.4174712856
2 0.2735504043 7.4436851516
3 0.4079402931 11.1006200507
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.825477171638475
@@ 2 2 -7.714265854983495
@@ 2 3 -7.579875966144710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4063 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
||T1||/||T2|| : 7.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.835321 |
| 2 1 | 2 2 | 6 | | -0.502166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048636 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033351 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030760 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0692 %
Double Excitation Contribution (+/-): 0.0017 % / 1.9291 %
||T1||/||T2|| : 7.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.518776 |
| 2 1 | 2 2 | 6 | | 0.825411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032868 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048989 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028017 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038058 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064925 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2334 %
Double Excitation Contribution (+/-): 0.0021 % / 1.7646 %
||T1||/||T2|| : 7.4568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.225902 |
| 2 1 | 3 2 | 7 | | 0.962031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029203 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027108 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057610 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069091 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052397 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027977 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026583
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= 0.407940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162339 4.417471
2 0.273550 7.443685
3 0.407940 11.100620
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 -7.579875966084359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4063 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
||T1||/||T2|| : 7.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.835321 |
| 2 1 | 2 2 | 6 | | -0.502166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048636 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033351 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030760 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0692 %
Double Excitation Contribution (+/-): 0.0017 % / 1.9291 %
||T1||/||T2|| : 7.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.518776 |
| 2 1 | 2 2 | 6 | | 0.825411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032868 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048989 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028017 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038058 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064925 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2334 %
Double Excitation Contribution (+/-): 0.0021 % / 1.7646 %
||T1||/||T2|| : 7.4568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.225902 |
| 2 1 | 3 2 | 7 | | 0.962031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029203 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027108 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057610 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069091 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052397 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027977 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026583
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= 0.273550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162337 4.417420
2 0.273548 7.443632
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.714267800376962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4062 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
||T1||/||T2|| : 7.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.835327 |
| 2 1 | 2 2 | 6 | | -0.502156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048637 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033352 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030759 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0692 %
Double Excitation Contribution (+/-): 0.0017 % / 1.9291 %
||T1||/||T2|| : 7.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.518765 |
| 2 1 | 2 2 | 6 | | 0.825417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032867 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048988 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028016 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038057 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064926 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027791
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162336 4.417380
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.825480531797084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4062 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
||T1||/||T2|| : 7.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.835327 |
| 2 1 | 2 2 | 6 | | -0.502156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048637 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033352 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030759 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.450228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1800728698 4.9000320468
2 0.2860299965 7.7832721304
3 0.4502333409 12.2514724231
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.807743389428255
@@ 3 2 -7.701786262756496
@@ 3 3 -7.537582918368860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9325 %
Double Excitation Contribution : 9.0675 %
||T1||/||T2|| : 3.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.873250 |
| 3 1 | 2 2 | 6 | | -0.379313 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112027 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155862 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119821 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076172 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111953 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066574 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190717
Printed all double excitations greater than 0.060225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7164 %
Double Excitation Contribution : 8.2836 %
||T1||/||T2|| : 3.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.386269 |
| 3 1 | 2 2 | 6 | | 0.875609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076571 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111445 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136078 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131941 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057642 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.191537
Printed all double excitations greater than 0.057562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9186 %
Double Excitation Contribution : 8.0814 %
||T1||/||T2|| : 3.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.956372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097586 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158575 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124447 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089666 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191748
Printed all double excitations greater than 0.056855
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= 0.450233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180073 4.900032
2 0.286030 7.783272
3 0.450233 12.251472
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 -7.537582918386858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9325 %
Double Excitation Contribution : 9.0675 %
||T1||/||T2|| : 3.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.873250 |
| 3 1 | 2 2 | 6 | | -0.379313 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112027 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155862 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119821 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076172 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111953 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066574 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190717
Printed all double excitations greater than 0.060225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7164 %
Double Excitation Contribution : 8.2836 %
||T1||/||T2|| : 3.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.386269 |
| 3 1 | 2 2 | 6 | | 0.875609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076571 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111445 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136078 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131941 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057642 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.191537
Printed all double excitations greater than 0.057562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9186 %
Double Excitation Contribution : 8.0814 %
||T1||/||T2|| : 3.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.956372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097586 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158575 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124447 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089666 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191748
Printed all double excitations greater than 0.056855
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= 0.286030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180075 4.900080
2 0.286032 7.783324
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.701784355316986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9324 %
Double Excitation Contribution : 9.0676 %
||T1||/||T2|| : 3.1667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.873256 |
| 3 1 | 2 2 | 6 | | -0.379299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112030 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155866 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119820 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076173 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111952 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066571 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190717
Printed all double excitations greater than 0.060225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7167 %
Double Excitation Contribution : 8.2833 %
||T1||/||T2|| : 3.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.386255 |
| 3 1 | 2 2 | 6 | | 0.875617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076548 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111448 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136077 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131937 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057645 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.191538
Printed all double excitations greater than 0.057561
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180076 4.900108
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.807740601445926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9344 %
Double Excitation Contribution : 9.0656 %
||T1||/||T2|| : 3.1671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.873268 |
| 3 1 | 2 2 | 6 | | -0.379298 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112007 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155834 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119806 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076168 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111960 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066570 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190719
Printed all double excitations greater than 0.060218
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.407937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1623390876 4.4174712856
2 0.2735504043 7.4436851516
3 0.4079402931 11.1006200507
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.825477171638474
@@ 3 2 -7.714265854983497
@@ 3 3 -7.579875966144710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4063 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
||T1||/||T2|| : 7.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.835321 |
| 3 1 | 2 2 | 6 | | -0.502166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048636 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033351 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030760 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0692 %
Double Excitation Contribution (+/-): 0.0017 % / 1.9291 %
||T1||/||T2|| : 7.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.518776 |
| 3 1 | 2 2 | 6 | | 0.825411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032868 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048989 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028017 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038058 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064925 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2334 %
Double Excitation Contribution (+/-): 0.0021 % / 1.7646 %
||T1||/||T2|| : 7.4568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.225902 |
| 3 1 | 3 2 | 7 | | 0.962031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029203 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027108 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057610 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069091 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052397 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027977 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026583
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= 0.407940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162339 4.417471
2 0.273550 7.443685
3 0.407940 11.100620
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 -7.579875966084359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4063 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
||T1||/||T2|| : 7.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.835321 |
| 3 1 | 2 2 | 6 | | -0.502166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048636 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033351 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030760 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0692 %
Double Excitation Contribution (+/-): 0.0017 % / 1.9291 %
||T1||/||T2|| : 7.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.518776 |
| 3 1 | 2 2 | 6 | | 0.825411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032868 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048989 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028017 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038058 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064925 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2334 %
Double Excitation Contribution (+/-): 0.0021 % / 1.7646 %
||T1||/||T2|| : 7.4568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.225902 |
| 3 1 | 3 2 | 7 | | 0.962031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029203 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027108 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057610 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069091 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052397 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027977 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026583
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= 0.273550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162337 4.417420
2 0.273548 7.443632
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.714267800376962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4062 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
||T1||/||T2|| : 7.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.835327 |
| 3 1 | 2 2 | 6 | | -0.502156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048637 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033352 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030759 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0692 %
Double Excitation Contribution (+/-): 0.0017 % / 1.9291 %
||T1||/||T2|| : 7.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.518765 |
| 3 1 | 2 2 | 6 | | 0.825417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032867 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048988 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028016 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038057 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064926 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027791
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162336 4.417380
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.825480531797084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4062 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5918 %
||T1||/||T2|| : 7.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.835327 |
| 3 1 | 2 2 | 6 | | -0.502156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048637 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033352 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030759 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.707956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4338489196 11.8056296401
2 0.6053597775 16.4726774897
3 0.7058519834 19.2072095157
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.553967339668164
@@ 4 2 -7.382456481801118
@@ 4 3 -7.281964275857415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3648 %
Double Excitation Contribution : 10.6352 %
||T1||/||T2|| : 2.8988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068880 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068880 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.084164 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108638 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150799 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123957 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070787 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.189066
Printed all double excitations greater than 0.065223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2554 %
Double Excitation Contribution : 98.7446 %
||T1||/||T2|| : 0.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.112042 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.513350 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.453360 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.237072 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.453360 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.291943 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.237072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.022409
Printed all double excitations greater than 0.198741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.635717 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.295806 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.635717 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.295806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
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= 0.705852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433849 11.805631
2 0.605361 16.472711
3 0.705853 19.207243
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.281963045828214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3648 %
Double Excitation Contribution : 10.6352 %
||T1||/||T2|| : 2.8988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068880 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068880 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.084164 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108638 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150799 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123958 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070787 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.189066
Printed all double excitations greater than 0.065223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2554 %
Double Excitation Contribution : 98.7446 %
||T1||/||T2|| : 0.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.112042 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.513350 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.453360 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.237072 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.453360 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.291943 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.237072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.022409
Printed all double excitations greater than 0.198741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.635717 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.295806 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.635717 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.295806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
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= 0.605361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433851 11.805674
2 0.605417 16.474247
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.382398805084298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3655 %
Double Excitation Contribution : 10.6345 %
||T1||/||T2|| : 2.8989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945332 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068864 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068864 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.084153 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108643 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150803 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123962 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070788 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.189067
Printed all double excitations greater than 0.065221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2548 %
Double Excitation Contribution : 98.7452 %
||T1||/||T2|| : 0.1127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.112012 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.513344 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.453358 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.237105 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.453358 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.291922 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.237105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.022403
Printed all double excitations greater than 0.198741
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433853 11.805741
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.553963241528451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3655 %
Double Excitation Contribution : 10.6345 %
||T1||/||T2|| : 2.8989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945332 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068864 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068864 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.084153 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108643 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150803 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123962 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070788 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.189067
Printed all double excitations greater than 0.065221
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.712930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4348268555 11.8322406301
2 0.5868680547 15.9694921175
3 0.7108315219 19.3427096522
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.552989403751486
@@ 4 2 -7.400948204541355
@@ 4 3 -7.276984737316034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0183 %
Double Excitation Contribution (+/-): 0.0017 % / 1.9800 %
||T1||/||T2|| : 7.0330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.990042 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057830 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079574 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.064184 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036134 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0049 % / 99.9951 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.498894 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.456156 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.252551 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.456155 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.337258 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.252551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
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 : 19.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2099 %
Double Excitation Contribution (+/-): 0.0020 % / 99.7881 %
||T1||/||T2|| : 0.0459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.045812 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.634066 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.292433 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.634066 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.292431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.009162
Printed all double excitations greater than 0.199790
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= 0.710832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434827 11.832240
2 0.586869 15.969525
3 0.710833 19.342743
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.276983514671718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0183 %
Double Excitation Contribution (+/-): 0.0017 % / 1.9800 %
||T1||/||T2|| : 7.0330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.990042 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057830 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079574 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.064184 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036134 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0049 % / 99.9951 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.498894 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.456156 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.252551 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.456155 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.337258 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.252551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
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 : 19.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2099 %
Double Excitation Contribution (+/-): 0.0020 % / 99.7881 %
||T1||/||T2|| : 0.0459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.045812 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.634066 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.292433 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.634066 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.292431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.009162
Printed all double excitations greater than 0.199790
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= 0.586869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434824 11.832175
2 0.586938 15.971406
Converged root to diff. -0.000069 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.400877884475435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0183 %
Double Excitation Contribution (+/-): 0.0017 % / 1.9800 %
||T1||/||T2|| : 7.0330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.990042 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057830 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079574 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.064184 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036134 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0049 % / 99.9951 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.498883 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.456149 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.252585 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.456149 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.337231 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.252585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
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= 0.434824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434822 11.832101
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.552994541676047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0183 %
Double Excitation Contribution (+/-): 0.0017 % / 1.9800 %
||T1||/||T2|| : 7.0330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.990042 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057830 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079574 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.064184 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036134 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028154
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9523585320
Total MP2 energy: -7.9788149683
Total CC2 energy: -7.9789120337
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1505002 | 4.09532 | 33030.972 | 96.45 |
| ^1A1 | 2 | 0.2560396 | 6.96719 | 56194.200 | 97.16 |
| ^1A1 | 3 | 0.2892853 | 7.87185 | 63490.779 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1316037 | 3.58112 | 28883.682 | 99.50 |
| ^3A1 | 2 | 0.2254051 | 6.13359 | 49470.705 | 99.38 |
| ^3A1 | 3 | 0.2893399 | 7.87334 | 63502.769 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1889400 | 5.14132 | 41467.544 | 95.70 |
| ^1B1 | 2 | 0.2938456 | 7.99595 | 64491.664 | 96.26 |
| ^1B1 | 3 | 0.4598916 | 12.51429 | 100934.537 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1670607 | 4.54595 | 36665.576 | 99.47 |
| ^3B1 | 2 | 0.2793571 | 7.60169 | 61311.805 | 99.18 |
| ^3B1 | 3 | 0.4140466 | 11.26678 | 90872.726 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1889400 | 5.14132 | 41467.544 | 95.70 |
| ^1B2 | 2 | 0.2938456 | 7.99595 | 64491.664 | 96.26 |
| ^1B2 | 3 | 0.4598916 | 12.51429 | 100934.537 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1670607 | 4.54595 | 36665.576 | 99.47 |
| ^3B2 | 2 | 0.2793571 | 7.60169 | 61311.805 | 99.18 |
| ^3B2 | 3 | 0.4140466 | 11.26678 | 90872.726 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4461766 | 12.14108 | 97924.435 | 95.56 |
| ^1A2 | 2 | 0.7284724 | 19.82274 | 159881.202 | 0.19 |
| ^1A2 | 3 | 0.8668751 | 23.58887 | 190257.089 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4438490 | 12.07774 | 97413.584 | 99.41 |
| ^3A2 | 2 | 0.7278698 | 19.80634 | 159748.956 | 0.00 |
| ^3A2 | 3 | 0.8668758 | 23.58889 | 190257.238 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8284118484
2 ^1A1 -7.7228724187
3 ^1A1 -7.6896267547
1 ^3A1 -7.8473082942
2 ^3A1 -7.7535069133
3 ^3A1 -7.6895721272
1 ^1B1 -7.7899720001
2 ^1B1 -7.6850663892
3 ^1B1 -7.5190204382
1 ^3B1 -7.8118513757
2 ^3B1 -7.6995548906
3 ^3B1 -7.5648654257
1 ^1B2 -7.7899720001
2 ^1B2 -7.6850663892
3 ^1B2 -7.5190204382
1 ^3B2 -7.8118513757
2 ^3B2 -7.6995548906
3 ^3B2 -7.5648654257
1 ^1A2 -7.5327354720
2 ^1A2 -7.2504396722
3 ^1A2 -7.1120369435
1 ^3A2 -7.5350630819
2 ^3A2 -7.2510422271
3 ^3A2 -7.1120362642
Total SCF energy: -7.9523585320
Total RSTAR energy: -7.9789120337
Total CCSD energy: -7.9877907569
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1418024 | 3.85864 | 31122.030 | 91.63 |
| ^1A1 | 2 | 0.2468025 | 6.71584 | 54166.879 | 92.93 |
| ^1A1 | 3 | 0.2829523 | 7.69952 | 62100.844 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1289457 | 3.50879 | 28300.309 | 98.79 |
| ^3A1 | 2 | 0.2219621 | 6.03990 | 48715.047 | 98.54 |
| ^3A1 | 3 | 0.2824355 | 7.68546 | 61987.422 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1801010 | 4.90080 | 39527.590 | 90.98 |
| ^1B1 | 2 | 0.2860694 | 7.78434 | 62784.974 | 91.76 |
| ^1B1 | 3 | 0.4502282 | 12.25133 | 98813.674 | 91.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1623361 | 4.41739 | 35628.659 | 98.42 |
| ^3B1 | 2 | 0.2735536 | 7.44377 | 60038.081 | 98.08 |
| ^3B1 | 3 | 0.4079368 | 11.10052 | 89531.774 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1801010 | 4.90080 | 39527.590 | 90.98 |
| ^1B2 | 2 | 0.2860694 | 7.78434 | 62784.974 | 91.76 |
| ^1B2 | 3 | 0.4502282 | 12.25133 | 98813.674 | 91.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1623361 | 4.41739 | 35628.659 | 98.42 |
| ^3B2 | 2 | 0.2735536 | 7.44377 | 60038.081 | 98.08 |
| ^3B2 | 3 | 0.4079368 | 11.10052 | 89531.774 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4338914 | 11.80679 | 95228.163 | 89.44 |
| ^1A2 | 2 | 0.6074419 | 16.52934 | 133318.093 | 1.24 |
| ^1A2 | 3 | 0.7079560 | 19.26446 | 155378.375 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4348138 | 11.83189 | 95430.604 | 98.03 |
| ^3A2 | 2 | 0.5889471 | 16.02607 | 129258.945 | 0.00 |
| ^3A2 | 3 | 0.7129298 | 19.39981 | 156470.003 | 0.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8459883529
2 ^1A1 -7.7409882940
3 ^1A1 -7.7048384905
1 ^3A1 -7.8588450602
2 ^3A1 -7.7658286689
3 ^3A1 -7.7053552792
1 ^1B1 -7.8076898053
2 ^1B1 -7.7017213643
3 ^1B1 -7.5375625247
1 ^3B1 -7.8254546383
2 ^3B1 -7.7142371308
3 ^3B1 -7.5798539743
1 ^1B2 -7.8076898053
2 ^1B2 -7.7017213643
3 ^1B2 -7.5375625247
1 ^3B2 -7.8254546383
2 ^3B2 -7.7142371308
3 ^3B2 -7.5798539743
1 ^1A2 -7.5538993145
2 ^1A2 -7.3803488221
3 ^1A2 -7.2798347845
1 ^3A2 -7.5529769262
2 ^3A2 -7.3988436644
3 ^3A2 -7.2748609592
Total SCF energy: -7.9523585320
Total RSTAR energy: -7.9877907569
Total CC3 energy: -7.9878162593
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1417380 | 3.85689 | 31107.885 | 91.57 |
| ^1A1 | 2 | 0.2468106 | 6.71606 | 54168.657 | 92.89 |
| ^1A1 | 3 | 0.2829479 | 7.69940 | 62099.876 | 92.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1289948 | 3.51013 | 28311.076 | 98.78 |
| ^3A1 | 2 | 0.2220058 | 6.04108 | 48724.631 | 98.53 |
| ^3A1 | 3 | 0.2824375 | 7.68551 | 61987.858 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1800757 | 4.90011 | 39522.038 | 90.93 |
| ^1B1 | 2 | 0.2860319 | 7.78332 | 62776.746 | 91.72 |
| ^1B1 | 3 | 0.4502333 | 12.25147 | 98814.796 | 91.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1623357 | 4.41738 | 35628.574 | 98.41 |
| ^3B1 | 2 | 0.2735485 | 7.44363 | 60036.947 | 98.07 |
| ^3B1 | 3 | 0.4079403 | 11.10062 | 89532.545 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1800757 | 4.90011 | 39522.038 | 90.93 |
| ^1B2 | 2 | 0.2860319 | 7.78332 | 62776.746 | 91.72 |
| ^1B2 | 3 | 0.4502333 | 12.25147 | 98814.796 | 91.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1623357 | 4.41738 | 35628.574 | 98.41 |
| ^3B2 | 2 | 0.2735485 | 7.44363 | 60036.947 | 98.07 |
| ^3B2 | 3 | 0.4079403 | 11.10062 | 89532.545 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4338530 | 11.80574 | 95219.730 | 89.37 |
| ^1A2 | 2 | 0.6054175 | 16.47425 | 132873.771 | 1.25 |
| ^1A2 | 3 | 0.7058532 | 19.20724 | 154916.872 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4348217 | 11.83210 | 95432.335 | 98.02 |
| ^3A2 | 2 | 0.5869384 | 15.97141 | 128818.082 | 0.00 |
| ^3A2 | 3 | 0.7108327 | 19.34274 | 156009.753 | 0.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8460783060
2 ^1A1 -7.7410056961
3 ^1A1 -7.7048684027
1 ^3A1 -7.8588215063
2 ^3A1 -7.7658105036
3 ^3A1 -7.7053787958
1 ^1B1 -7.8077406014
2 ^1B1 -7.7017843553
3 ^1B1 -7.5375829184
1 ^3B1 -7.8254805318
2 ^3B1 -7.7142678004
3 ^3B1 -7.5798759661
1 ^1B2 -7.8077406014
2 ^1B2 -7.7017843553
3 ^1B2 -7.5375829184
1 ^3B2 -7.8254805318
2 ^3B2 -7.7142678004
3 ^3B2 -7.5798759661
1 ^1A2 -7.5539632415
2 ^1A2 -7.3823988051
3 ^1A2 -7.2819630458
1 ^3A2 -7.5529945417
2 ^3A2 -7.4008778845
3 ^3A2 -7.2769835147
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 182.589 27.709
Date and time (Linux) : Wed Oct 9 17:20:36 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 minutes 3 seconds
Total wall time used in DALTON: 27.76 seconds
Date and time (Linux) : Wed Oct 9 17:20:36 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink