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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:21:30 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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: 0.02 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.498994 -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 17:21:30 2019
Host name : nazare087.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.92457140366 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 : 0.021 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.952358532020
@ Nuclear repulsion: 1.304347826087
@ Electronic energy: -9.256706358106
@ Final gradient norm: 0.000000258791
Date and time (Linux) : Wed Oct 9 17:21:30 2019
Host name : nazare087.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 17:21:30 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4311
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -7.9760775044672014
Iter. 1: Coupled cluster CC2 energy : -7.9760764227001175
Iter. 2: Coupled cluster CC2 energy : -7.9761482892269413
Iter. 3: Coupled cluster CC2 energy : -7.9761559421891501
Iter. 4: Coupled cluster CC2 energy : -7.9761543848052359
Iter. 5: Coupled cluster CC2 energy : -7.9761545311791036
Iter. 6: Coupled cluster CC2 energy : -7.9761545409330177
CC2 energy converged to within 0.10D-07 is -7.976154540933
Final 2-norm of the CC vector function: 6.51378671D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9523585320
Total MP2 energy: -7.9760775045
Total CC2 energy: -7.9761545409
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1513066535 4.1172634818
2 0.2564079293 6.9772146796
3 0.2898187325 7.8863688808
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.824847887438328
@@ 1 2 -7.719746611598416
@@ 1 3 -7.686335808449672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4578 %
Double Excitation Contribution : 3.5422 %
||T1||/||T2|| : 5.2183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.928413 |
| 1 1 | 3 1 | 3 | | 0.286191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.085129 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112430 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.077940 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.039102 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.055381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196426
Printed all double excitations greater than 0.037642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1629 %
Double Excitation Contribution : 2.8371 %
||T1||/||T2|| : 5.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.968704 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050802 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116880 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053748 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.046748 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.054374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.033688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1298 %
Double Excitation Contribution : 3.8702 %
||T1||/||T2|| : 4.9838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.299733 |
| 1 1 | 3 1 | 3 | | 0.922298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.040610 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.092399 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.107149 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.080454 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.060836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196092
Printed all double excitations greater than 0.039345
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1321552838 3.5961282031
2 0.2256774007 6.1409944569
3 0.2898771511 7.8879585315
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.843999257123701
@@ 1 2 -7.750477140271174
@@ 1 3 -7.686277389860384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5129 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4871 %
||T1||/||T2|| : 14.2928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.886945 |
| 1 1 | 2 1 | 2 | | -0.339942 |
| 1 1 | 3 1 | 3 | | 0.248599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037756 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036045 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.019331 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.028274 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.014232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3864 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6136 %
||T1||/||T2|| : 12.7273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.304878 |
| 1 1 | 2 1 | 2 | | 0.907645 |
| 1 1 | 3 1 | 3 | | 0.222288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053739 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017371 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.025801 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026271 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.030830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0857 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9143 %
||T1||/||T2|| : 10.4103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.313489 |
| 1 1 | 3 1 | 3 | | 0.933533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036185 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.036812 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051102 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.040039 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.021705 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019124
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1894933257 5.1563756916
2 0.2944076828 8.0112405722
3 0.4603110380 12.5257005112
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.786661215205612
@@ 2 2 -7.681746858090792
@@ 2 3 -7.515843502930199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7016 %
Double Excitation Contribution : 4.2984 %
||T1||/||T2|| : 4.7185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.903627 |
| 2 1 | 2 1 | 2 | | -0.371664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091423 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116672 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083693 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.047942 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.059462 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.041465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2704 %
Double Excitation Contribution : 3.7296 %
||T1||/||T2|| : 5.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.371450 |
| 2 1 | 2 1 | 2 | | 0.907485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069604 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076186 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.085625 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.088866 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.059892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.196235
Printed all double excitations greater than 0.038625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0393 %
Double Excitation Contribution : 2.9607 %
||T1||/||T2|| : 5.7250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.983671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.040813 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.039548 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.055420 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.083993 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.070640 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.052975 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.065139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034414
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1674411024 4.5563041708
2 0.2796943933 7.6108715963
3 0.4145566953 11.2806615138
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.808713438502825
@@ 2 2 -7.696460147674208
@@ 2 3 -7.561597845589198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4737 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5263 %
||T1||/||T2|| : 13.7478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.833059 |
| 2 1 | 2 1 | 2 | | -0.511392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027372 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041680 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028238 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.019538 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.025750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1840 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8160 %
||T1||/||T2|| : 11.0251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.535010 |
| 2 1 | 2 1 | 2 | | 0.819277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028086 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040908 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025851 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.018511 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.020874 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028877 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.039869 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026848 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.022212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4163 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5837 %
||T1||/||T2|| : 13.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.253889 |
| 2 1 | 3 1 | 3 | | 0.960703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.019946 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018390 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.032806 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038498 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030721 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.023883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015280
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1894933257 5.1563756916
2 0.2944076828 8.0112405722
3 0.4603110380 12.5257005112
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.786661215205612
@@ 3 2 -7.681746858090793
@@ 3 3 -7.515843502930200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7016 %
Double Excitation Contribution : 4.2984 %
||T1||/||T2|| : 4.7185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.903627 |
| 3 1 | 2 1 | 2 | | -0.371664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091423 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116672 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083693 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.047942 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.059462 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.041465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2704 %
Double Excitation Contribution : 3.7296 %
||T1||/||T2|| : 5.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.371450 |
| 3 1 | 2 1 | 2 | | 0.907485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069604 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076186 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.085625 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.088866 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.059892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.196235
Printed all double excitations greater than 0.038625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0393 %
Double Excitation Contribution : 2.9607 %
||T1||/||T2|| : 5.7250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.983671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.040813 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.039548 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.055420 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.083993 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.070640 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.052975 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.065139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034414
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1674411024 4.5563041708
2 0.2796943933 7.6108715963
3 0.4145566953 11.2806615138
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.808713438502825
@@ 3 2 -7.696460147674209
@@ 3 3 -7.561597845589198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4737 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5263 %
||T1||/||T2|| : 13.7478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.833059 |
| 3 1 | 2 1 | 2 | | -0.511392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027372 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041680 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028238 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.019538 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.025750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1840 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8160 %
||T1||/||T2|| : 11.0251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.535010 |
| 3 1 | 2 1 | 2 | | 0.819277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028086 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040908 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025851 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.018511 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.020874 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028877 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.039869 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026848 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.022212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4163 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5837 %
||T1||/||T2|| : 13.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.253889 |
| 3 1 | 3 1 | 3 | | 0.960703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.019946 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018390 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.032806 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038498 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030721 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.023883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015280
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4465870776 12.1522525504
2 0.7284736611 19.8227766803
3 0.8668750941 23.5888712490
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.529567463382617
@@ 4 2 -7.247680879785277
@@ 4 3 -7.109279446783251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5629 %
Double Excitation Contribution : 4.4371 %
||T1||/||T2|| : 4.6408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977563 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047451 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043432 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043432 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.055534 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.082021 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.096831 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.096254 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.042984 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.059776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.977563
Printed all double excitations greater than 0.042129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1952 %
Double Excitation Contribution : 99.8048 %
||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 1 | 1 | | 0.044178 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008836
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 1 1 | 2 1 | 2 | 0.707112 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4442475007 12.0885894267
2 0.7278698066 19.8063449614
3 0.8668757787 23.5888898775
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.531907040201292
@@ 4 2 -7.248284734362648
@@ 4 3 -7.109278762198104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4159 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5841 %
||T1||/||T2|| : 13.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.997075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.032264 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.043666 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.035850 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.019047 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.029543 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.015500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.997075
Printed all double excitations greater than 0.015286
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 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5889 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 1 | 1 | | 0.002590 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.999997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002590
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 : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.9761545409330177
Iter. 1: Coupled cluster CCSD energy : -7.9822340878856100
Iter. 2: Coupled cluster CCSD energy : -7.9847728154788395
Iter. 3: Coupled cluster CCSD energy : -7.9848728654637053
Iter. 4: Coupled cluster CCSD energy : -7.9849231971896257
Iter. 5: Coupled cluster CCSD energy : -7.9849186715972005
Iter. 6: Coupled cluster CCSD energy : -7.9849180751466884
Iter. 7: Coupled cluster CCSD energy : -7.9849200307872881
Iter. 8: Coupled cluster CCSD energy : -7.9849204505092279
Iter. 9: Coupled cluster CCSD energy : -7.9849203739364958
Iter. 10: Coupled cluster CCSD energy : -7.9849203355083622
Iter. 11: Coupled cluster CCSD energy : -7.9849203347598205
CCSD energy converged to within 0.10D-07 is -7.984920334760
Final 2-norm of the CC vector function: 2.74032691D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9523585320
Total RSTAR energy: -7.9761545409
Total CCSD energy: -7.9849203348
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1423302865 3.8730041103
2 0.2469380101 6.7195250685
3 0.2832784318 7.7083982464
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.842590048272553
@@ 1 2 -7.737982324674059
@@ 1 3 -7.701641902949959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5171 %
Double Excitation Contribution : 8.4829 %
||T1||/||T2|| : 3.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.900896 |
| 1 1 | 3 1 | 3 | | 0.282962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.107932 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167265 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126796 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065968 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8626 %
Double Excitation Contribution : 7.1374 %
||T1||/||T2|| : 3.6070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.941872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087464 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163972 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.100320 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.085770 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192731
Printed all double excitations greater than 0.053432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0775 %
Double Excitation Contribution : 7.9225 %
||T1||/||T2|| : 3.4091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.305130 |
| 1 1 | 3 1 | 3 | | 0.896677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.106393 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.151263 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.123615 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068774 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191914
Printed all double excitations greater than 0.056294
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1294586168 3.5227481603
2 0.2220830578 6.0431874121
3 0.2827844233 7.6949555916
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.855461717985568
@@ 1 2 -7.762837276966941
@@ 1 3 -7.702135911439032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7888 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2112 %
||T1||/||T2|| : 9.0312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.894481 |
| 1 1 | 2 1 | 2 | | -0.308434 |
| 1 1 | 3 1 | 3 | | 0.258317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056451 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.052618 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034291 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050997 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5239 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4761 %
||T1||/||T2|| : 8.1698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251780 |
| 1 1 | 2 1 | 2 | | 0.920775 |
| 1 1 | 3 1 | 3 | | 0.218706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074987 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045046 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037796 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8831 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1169 %
||T1||/||T2|| : 6.7999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.318656 |
| 1 1 | 3 1 | 3 | | 0.923963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039031 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056332 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.075758 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.061996 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.036465 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.056040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029099
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1804379608 4.9099666762
2 0.2864273240 7.7940839626
3 0.4504793973 12.2581679575
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.804482374003102
@@ 2 2 -7.698493010721692
@@ 2 3 -7.534440937501655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8935 %
Double Excitation Contribution : 9.1065 %
||T1||/||T2|| : 3.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.873951 |
| 2 1 | 2 1 | 2 | | -0.377157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6691 %
Double Excitation Contribution : 8.3309 %
||T1||/||T2|| : 3.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.384185 |
| 2 1 | 2 1 | 2 | | 0.876251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8875 %
Double Excitation Contribution : 8.1125 %
||T1||/||T2|| : 3.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.956168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.098135 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159082 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.124502 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.089919 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.125262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191716
Printed all double excitations greater than 0.056965
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1626215042 4.4251562322
2 0.2737507013 7.4491355120
3 0.4082746389 11.1097180630
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.822298830535907
@@ 2 2 -7.711169633416828
@@ 2 3 -7.576645695832167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5984 %
||T1||/||T2|| : 7.8462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.835695 |
| 2 1 | 2 1 | 2 | | -0.501241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0641 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9359 %
||T1||/||T2|| : 7.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.518010 |
| 2 1 | 2 1 | 2 | | 0.825641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2231 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7769 %
||T1||/||T2|| : 7.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.227006 |
| 2 1 | 3 1 | 3 | | 0.961713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029476 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027218 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057938 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069403 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052447 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.028092 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.046754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026660
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1804379608 4.9099666762
2 0.2864273240 7.7940839626
3 0.4504793973 12.2581679575
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.804482374003102
@@ 3 2 -7.698493010721693
@@ 3 3 -7.534440937501654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8935 %
Double Excitation Contribution : 9.1065 %
||T1||/||T2|| : 3.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.873951 |
| 3 1 | 2 1 | 2 | | -0.377157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6691 %
Double Excitation Contribution : 8.3309 %
||T1||/||T2|| : 3.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.384185 |
| 3 1 | 2 1 | 2 | | 0.876251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8875 %
Double Excitation Contribution : 8.1125 %
||T1||/||T2|| : 3.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.956168 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.098135 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159082 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.124502 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.089919 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.125262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191716
Printed all double excitations greater than 0.056965
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1626215042 4.4251562322
2 0.2737507013 7.4491355120
3 0.4082746389 11.1097180630
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.822298830535906
@@ 3 2 -7.711169633416828
@@ 3 3 -7.576645695832168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5984 %
||T1||/||T2|| : 7.8462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.835695 |
| 3 1 | 2 1 | 2 | | -0.501241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0641 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9359 %
||T1||/||T2|| : 7.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.518010 |
| 3 1 | 2 1 | 2 | | 0.825641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2231 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7769 %
||T1||/||T2|| : 7.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.227006 |
| 3 1 | 3 1 | 3 | | 0.961713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029476 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027218 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057938 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069403 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052447 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.028092 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.046754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026660
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4340722586 11.8117070026
2 0.6071128275 16.5203804066
3 0.7075289235 19.2528413767
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.550848076198816
@@ 4 2 -7.377807507307335
@@ 4 3 -7.277391411270188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3429 %
Double Excitation Contribution : 10.6571 %
||T1||/||T2|| : 2.8954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068641 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.068641 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.084262 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109355 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.151406 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.124023 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.071038 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.111248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.189043
Printed all double excitations greater than 0.065290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2484 %
Double Excitation Contribution : 98.7516 %
||T1||/||T2|| : 0.1124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.111733 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.512602 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.452870 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.238663 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.452870 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291533 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.238663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.022347
Printed all double excitations greater than 0.198748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.634931 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.297497 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.634930 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.297498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4350537718 11.8384153367
2 0.5886773343 16.0187251186
3 0.7125041314 19.3882236715
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.549866562950099
@@ 4 2 -7.396243000488448
@@ 4 3 -7.272416203329200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0098 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9902 %
||T1||/||T2|| : 7.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989999 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058203 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079902 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.064247 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.036285 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.989999
Printed all double excitations greater than 0.028215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.498320 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.455594 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254126 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.455603 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.336272 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.254114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
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 : 19.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2130 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7870 %
||T1||/||T2|| : 0.0462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.046148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.633282 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.294121 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.633289 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.294107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.046148
Printed all double excitations greater than 0.199787
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.9849203347598205
Iter. 1: Coupled cluster CC3 energy : -7.9849203388357308
CC3 energy converged to within 0.10D-07 is -7.984920338836
Final 2-norm of the CC vector function: 1.00763435D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9523585320
Total RSTAR energy: -7.9849203348
Total CC3 energy: -7.9849203388
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.283278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1423302919 3.8730042581
2 0.2469380092 6.7195250447
3 0.2832784347 7.7083983259
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.842590046918931
@@ 1 2 -7.737982329623158
@@ 1 3 -7.701641904104037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5171 %
Double Excitation Contribution : 8.4829 %
||T1||/||T2|| : 3.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.900896 |
| 1 1 | 3 1 | 3 | | 0.282962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.107932 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167265 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126796 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065968 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8626 %
Double Excitation Contribution : 7.1374 %
||T1||/||T2|| : 3.6070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.941872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087464 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163972 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.100320 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.085770 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192731
Printed all double excitations greater than 0.053432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0775 %
Double Excitation Contribution : 7.9225 %
||T1||/||T2|| : 3.4091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.305130 |
| 1 1 | 3 1 | 3 | | 0.896677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.106393 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.151263 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.123615 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068774 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191914
Printed all double excitations greater than 0.056294
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= 0.283278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142330 3.873004
2 0.246938 6.719525
3 0.283278 7.708398
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 -7.701641904104037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5171 %
Double Excitation Contribution : 8.4829 %
||T1||/||T2|| : 3.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.900896 |
| 1 1 | 3 1 | 3 | | 0.282962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.107932 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167265 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126796 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065968 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8626 %
Double Excitation Contribution : 7.1374 %
||T1||/||T2|| : 3.6070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.941872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087464 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163972 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.100320 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.085770 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192731
Printed all double excitations greater than 0.053432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0775 %
Double Excitation Contribution : 7.9225 %
||T1||/||T2|| : 3.4091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.305130 |
| 1 1 | 3 1 | 3 | | 0.896677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.106393 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.151263 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.123615 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068774 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191914
Printed all double excitations greater than 0.056294
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= 0.246938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142330 3.873004
2 0.246938 6.719525
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 -7.737982329623158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5171 %
Double Excitation Contribution : 8.4829 %
||T1||/||T2|| : 3.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.900896 |
| 1 1 | 3 1 | 3 | | 0.282962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.107932 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167265 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126796 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065968 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8626 %
Double Excitation Contribution : 7.1374 %
||T1||/||T2|| : 3.6070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.941872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087464 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163972 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.100320 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.085770 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192731
Printed all double excitations greater than 0.053432
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142330 3.873004
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.842590046918931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5171 %
Double Excitation Contribution : 8.4829 %
||T1||/||T2|| : 3.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.900896 |
| 1 1 | 3 1 | 3 | | 0.282962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.107932 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167265 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126796 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065968 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.282784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1294586172 3.5227481712
2 0.2220830634 6.0431875652
3 0.2827844259 7.6949556617
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.855461721663501
@@ 1 2 -7.762837275416955
@@ 1 3 -7.702135912936139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7888 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2112 %
||T1||/||T2|| : 9.0312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.894481 |
| 1 1 | 2 1 | 2 | | -0.308434 |
| 1 1 | 3 1 | 3 | | 0.258317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056451 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.052618 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034291 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050997 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5239 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4761 %
||T1||/||T2|| : 8.1698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251780 |
| 1 1 | 2 1 | 2 | | 0.920775 |
| 1 1 | 3 1 | 3 | | 0.218706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074987 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045046 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037796 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8831 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1169 %
||T1||/||T2|| : 6.7999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.318656 |
| 1 1 | 3 1 | 3 | | 0.923963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039031 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056332 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.075758 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.061996 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.036465 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.056040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029099
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= 0.282784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129459 3.522748
2 0.222083 6.043188
3 0.282784 7.694956
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 -7.702135912936140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7888 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2112 %
||T1||/||T2|| : 9.0312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.894481 |
| 1 1 | 2 1 | 2 | | -0.308434 |
| 1 1 | 3 1 | 3 | | 0.258317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056451 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.052618 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034291 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050997 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5239 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4761 %
||T1||/||T2|| : 8.1698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251780 |
| 1 1 | 2 1 | 2 | | 0.920775 |
| 1 1 | 3 1 | 3 | | 0.218706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074987 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045046 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037796 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8831 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1169 %
||T1||/||T2|| : 6.7999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.318656 |
| 1 1 | 3 1 | 3 | | 0.923963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039031 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056332 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.075758 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.061996 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.036465 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.056040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029099
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= 0.222083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129459 3.522748
2 0.222083 6.043188
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.762837275416955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7888 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2112 %
||T1||/||T2|| : 9.0312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.894481 |
| 1 1 | 2 1 | 2 | | -0.308434 |
| 1 1 | 3 1 | 3 | | 0.258317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056451 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.052618 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034291 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050997 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5239 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4761 %
||T1||/||T2|| : 8.1698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251780 |
| 1 1 | 2 1 | 2 | | 0.920775 |
| 1 1 | 3 1 | 3 | | 0.218706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074987 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045046 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037796 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024299
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129459 3.522748
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.855461721663501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7888 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2112 %
||T1||/||T2|| : 9.0312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.894481 |
| 1 1 | 2 1 | 2 | | -0.308434 |
| 1 1 | 3 1 | 3 | | 0.258317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056451 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.052618 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034291 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050997 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022011
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.450479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1804379633 4.9099667452
2 0.2864273267 7.7940840360
3 0.4504793997 12.2581680226
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.804482375543713
@@ 2 2 -7.698493012100949
@@ 2 3 -7.534440939184502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8935 %
Double Excitation Contribution : 9.1065 %
||T1||/||T2|| : 3.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.873951 |
| 2 1 | 2 1 | 2 | | -0.377157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6691 %
Double Excitation Contribution : 8.3309 %
||T1||/||T2|| : 3.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.384185 |
| 2 1 | 2 1 | 2 | | 0.876251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8875 %
Double Excitation Contribution : 8.1125 %
||T1||/||T2|| : 3.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.956168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.098135 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159082 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.124502 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.089919 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.125262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191716
Printed all double excitations greater than 0.056965
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= 0.450479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180438 4.909967
2 0.286427 7.794084
3 0.450479 12.258168
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 -7.534440939184501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8935 %
Double Excitation Contribution : 9.1065 %
||T1||/||T2|| : 3.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.873951 |
| 2 1 | 2 1 | 2 | | -0.377157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6691 %
Double Excitation Contribution : 8.3309 %
||T1||/||T2|| : 3.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.384185 |
| 2 1 | 2 1 | 2 | | 0.876251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8875 %
Double Excitation Contribution : 8.1125 %
||T1||/||T2|| : 3.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.956168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.098135 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159082 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.124502 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.089919 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.125262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191716
Printed all double excitations greater than 0.056965
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= 0.286427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180438 4.909967
2 0.286427 7.794084
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.698493012100949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8935 %
Double Excitation Contribution : 9.1065 %
||T1||/||T2|| : 3.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.873951 |
| 2 1 | 2 1 | 2 | | -0.377157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6691 %
Double Excitation Contribution : 8.3309 %
||T1||/||T2|| : 3.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.384185 |
| 2 1 | 2 1 | 2 | | 0.876251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180438 4.909967
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.804482375543713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8935 %
Double Excitation Contribution : 9.1065 %
||T1||/||T2|| : 3.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.873951 |
| 2 1 | 2 1 | 2 | | -0.377157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.408275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1626215069 4.4251563058
2 0.2737507038 7.4491355777
3 0.4082746422 11.1097181528
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.822298831906960
@@ 2 2 -7.711169635079363
@@ 2 3 -7.576645696609215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5984 %
||T1||/||T2|| : 7.8462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.835695 |
| 2 1 | 2 1 | 2 | | -0.501241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0641 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9359 %
||T1||/||T2|| : 7.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.518010 |
| 2 1 | 2 1 | 2 | | 0.825641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2231 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7769 %
||T1||/||T2|| : 7.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.227006 |
| 2 1 | 3 1 | 3 | | 0.961713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029476 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027218 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057938 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069403 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052447 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.028092 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.046754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026660
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= 0.408275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162622 4.425156
2 0.273751 7.449136
3 0.408275 11.109718
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 -7.576645696609215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5984 %
||T1||/||T2|| : 7.8462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.835695 |
| 2 1 | 2 1 | 2 | | -0.501241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0641 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9359 %
||T1||/||T2|| : 7.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.518010 |
| 2 1 | 2 1 | 2 | | 0.825641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2231 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7769 %
||T1||/||T2|| : 7.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.227006 |
| 2 1 | 3 1 | 3 | | 0.961713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029476 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027218 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057938 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069403 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052447 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.028092 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.046754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026660
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= 0.273751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162622 4.425156
2 0.273751 7.449136
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.711169635079363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5984 %
||T1||/||T2|| : 7.8462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.835695 |
| 2 1 | 2 1 | 2 | | -0.501241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0641 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9359 %
||T1||/||T2|| : 7.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.518010 |
| 2 1 | 2 1 | 2 | | 0.825641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027827
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162622 4.425156
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.822298831906960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5984 %
||T1||/||T2|| : 7.8462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.835695 |
| 2 1 | 2 1 | 2 | | -0.501241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.450479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1804379633 4.9099667452
2 0.2864273267 7.7940840360
3 0.4504793997 12.2581680226
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.804482375543713
@@ 3 2 -7.698493012100950
@@ 3 3 -7.534440939184502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8935 %
Double Excitation Contribution : 9.1065 %
||T1||/||T2|| : 3.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.873951 |
| 3 1 | 2 1 | 2 | | -0.377157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6691 %
Double Excitation Contribution : 8.3309 %
||T1||/||T2|| : 3.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.384185 |
| 3 1 | 2 1 | 2 | | 0.876251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8875 %
Double Excitation Contribution : 8.1125 %
||T1||/||T2|| : 3.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.956168 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.098135 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159082 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.124502 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.089919 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.125262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191716
Printed all double excitations greater than 0.056965
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= 0.450479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180438 4.909967
2 0.286427 7.794084
3 0.450479 12.258168
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 -7.534440939184502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8935 %
Double Excitation Contribution : 9.1065 %
||T1||/||T2|| : 3.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.873951 |
| 3 1 | 2 1 | 2 | | -0.377157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6691 %
Double Excitation Contribution : 8.3309 %
||T1||/||T2|| : 3.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.384185 |
| 3 1 | 2 1 | 2 | | 0.876251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8875 %
Double Excitation Contribution : 8.1125 %
||T1||/||T2|| : 3.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.956168 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.098135 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159082 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.124502 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.089919 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.125262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191716
Printed all double excitations greater than 0.056965
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= 0.286427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180438 4.909967
2 0.286427 7.794084
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.698493012100950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8935 %
Double Excitation Contribution : 9.1065 %
||T1||/||T2|| : 3.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.873951 |
| 3 1 | 2 1 | 2 | | -0.377157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6691 %
Double Excitation Contribution : 8.3309 %
||T1||/||T2|| : 3.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.384185 |
| 3 1 | 2 1 | 2 | | 0.876251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180438 4.909967
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.804482375543713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8935 %
Double Excitation Contribution : 9.1065 %
||T1||/||T2|| : 3.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.873951 |
| 3 1 | 2 1 | 2 | | -0.377157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.408275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1626215069 4.4251563058
2 0.2737507038 7.4491355777
3 0.4082746422 11.1097181528
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.822298831906961
@@ 3 2 -7.711169635079364
@@ 3 3 -7.576645696609215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5984 %
||T1||/||T2|| : 7.8462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.835695 |
| 3 1 | 2 1 | 2 | | -0.501241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0641 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9359 %
||T1||/||T2|| : 7.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.518010 |
| 3 1 | 2 1 | 2 | | 0.825641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2231 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7769 %
||T1||/||T2|| : 7.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.227006 |
| 3 1 | 3 1 | 3 | | 0.961713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029476 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027218 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057938 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069403 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052447 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.028092 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.046754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026660
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= 0.408275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162622 4.425156
2 0.273751 7.449136
3 0.408275 11.109718
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 -7.576645696609215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5984 %
||T1||/||T2|| : 7.8462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.835695 |
| 3 1 | 2 1 | 2 | | -0.501241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0641 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9359 %
||T1||/||T2|| : 7.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.518010 |
| 3 1 | 2 1 | 2 | | 0.825641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2231 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7769 %
||T1||/||T2|| : 7.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.227006 |
| 3 1 | 3 1 | 3 | | 0.961713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029476 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027218 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057938 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069403 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052447 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.028092 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.046754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026660
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= 0.273751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162622 4.425156
2 0.273751 7.449136
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.711169635079363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5984 %
||T1||/||T2|| : 7.8462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.835695 |
| 3 1 | 2 1 | 2 | | -0.501241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0641 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9359 %
||T1||/||T2|| : 7.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.518010 |
| 3 1 | 2 1 | 2 | | 0.825641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027827
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162622 4.425156
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.822298831906961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5984 %
||T1||/||T2|| : 7.8462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.835695 |
| 3 1 | 2 1 | 2 | | -0.501241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.707529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4340722612 11.8117070749
2 0.6071128315 16.5203805159
3 0.7075289276 19.2528414876
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.550848077618952
@@ 4 2 -7.377807507365370
@@ 4 3 -7.277391411270187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3429 %
Double Excitation Contribution : 10.6571 %
||T1||/||T2|| : 2.8954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068641 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.068641 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.084262 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109355 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.151406 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.124023 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.071038 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.111248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.945214
Printed all double excitations greater than 0.065290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2484 %
Double Excitation Contribution : 98.7516 %
||T1||/||T2|| : 0.1124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.111733 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.512602 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.452870 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.238663 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.452870 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291533 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.238663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.111733
Printed all double excitations greater than 0.198748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.634931 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.297497 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.634930 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.297498 |
+=============================================================================+
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= 0.707529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434072 11.811707
2 0.607113 16.520381
3 0.707529 19.252841
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.277391411270187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3429 %
Double Excitation Contribution : 10.6571 %
||T1||/||T2|| : 2.8954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068641 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.068641 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.084262 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109355 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.151406 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.124023 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.071038 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.111248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.945214
Printed all double excitations greater than 0.065290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2484 %
Double Excitation Contribution : 98.7516 %
||T1||/||T2|| : 0.1124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.111733 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.512602 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.452870 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.238663 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.452870 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291533 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.238663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.111733
Printed all double excitations greater than 0.198748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.634931 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.297497 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.634930 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.297498 |
+=============================================================================+
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= 0.607113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434072 11.811707
2 0.607113 16.520381
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.377807507365370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3429 %
Double Excitation Contribution : 10.6571 %
||T1||/||T2|| : 2.8954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068641 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.068641 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.084262 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109355 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.151406 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.124023 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.071038 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.111248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.945214
Printed all double excitations greater than 0.065290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2484 %
Double Excitation Contribution : 98.7516 %
||T1||/||T2|| : 0.1124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.111733 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.512602 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.452870 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.238663 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.452870 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291533 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.238663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.111733
Printed all double excitations greater than 0.198748
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434072 11.811707
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.550848077618952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3429 %
Double Excitation Contribution : 10.6571 %
||T1||/||T2|| : 2.8954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068641 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.068641 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.084262 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109355 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.151406 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.124023 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.071038 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.111248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.945214
Printed all double excitations greater than 0.065290
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.712504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4350537746 11.8384154139
2 0.5886773383 16.0187252295
3 0.7125041355 19.3882237827
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.549866564189458
@@ 4 2 -7.396243000488446
@@ 4 3 -7.272416203318582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0098 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9902 %
||T1||/||T2|| : 7.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989999 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058203 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079902 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.064247 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.036285 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.989999
Printed all double excitations greater than 0.028215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.498320 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.455594 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254126 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.455603 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.336272 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.254114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
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 : 19.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2130 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7870 %
||T1||/||T2|| : 0.0462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.046148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.633282 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.294121 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.633289 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.294107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.046148
Printed all double excitations greater than 0.199787
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= 0.712504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435054 11.838415
2 0.588677 16.018725
3 0.712504 19.388224
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.272416203318582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0098 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9902 %
||T1||/||T2|| : 7.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989999 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058203 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079902 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.064247 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.036285 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.989999
Printed all double excitations greater than 0.028215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.498320 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.455594 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254126 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.455603 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.336272 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.254114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
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 : 19.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2130 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7870 %
||T1||/||T2|| : 0.0462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.046148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.633282 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.294121 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.633289 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.294107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009230
Printed all double excitations greater than 0.199787
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= 0.588677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435054 11.838415
2 0.588677 16.018725
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.396243000488447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0098 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9902 %
||T1||/||T2|| : 7.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989999 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058203 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079902 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.064247 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.036285 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.989999
Printed all double excitations greater than 0.028215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.498320 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.455594 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254126 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.455603 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.336272 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.254114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
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= 0.435054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435054 11.838415
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.549866564189458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0098 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9902 %
||T1||/||T2|| : 7.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989999 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058203 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079902 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.064247 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.036285 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.989999
Printed all double excitations greater than 0.028215
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9523585320
Total MP2 energy: -7.9760775045
Total CC2 energy: -7.9761545409
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1513067 | 4.11726 | 33207.972 | 96.46 |
| ^1A1 | 2 | 0.2564079 | 6.97721 | 56275.035 | 97.16 |
| ^1A1 | 3 | 0.2898187 | 7.88637 | 63607.859 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1321553 | 3.59613 | 29004.732 | 99.51 |
| ^3A1 | 2 | 0.2256774 | 6.14099 | 49530.464 | 99.39 |
| ^3A1 | 3 | 0.2898772 | 7.88796 | 63620.680 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1894933 | 5.15638 | 41588.977 | 95.70 |
| ^1B1 | 2 | 0.2944077 | 8.01124 | 64615.017 | 96.27 |
| ^1B1 | 3 | 0.4603110 | 12.52570 | 101026.594 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1674411 | 4.55630 | 36749.074 | 99.47 |
| ^3B1 | 2 | 0.2796944 | 7.61087 | 61385.823 | 99.18 |
| ^3B1 | 3 | 0.4145567 | 11.28066 | 90984.677 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1894933 | 5.15638 | 41588.977 | 95.70 |
| ^1B2 | 2 | 0.2944077 | 8.01124 | 64615.017 | 96.27 |
| ^1B2 | 3 | 0.4603110 | 12.52570 | 101026.594 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1674411 | 4.55630 | 36749.074 | 99.47 |
| ^3B2 | 2 | 0.2796944 | 7.61087 | 61385.823 | 99.18 |
| ^3B2 | 3 | 0.4145567 | 11.28066 | 90984.677 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4465871 | 12.15225 | 98014.533 | 95.56 |
| ^1A2 | 2 | 0.7284737 | 19.82278 | 159881.487 | 0.20 |
| ^1A2 | 3 | 0.8668751 | 23.58887 | 190257.090 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4442475 | 12.08859 | 97501.056 | 99.42 |
| ^3A2 | 2 | 0.7278698 | 19.80634 | 159748.956 | 0.00 |
| ^3A2 | 3 | 0.8668758 | 23.58889 | 190257.240 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8248478874
2 ^1A1 -7.7197466116
3 ^1A1 -7.6863358084
1 ^3A1 -7.8439992571
2 ^3A1 -7.7504771403
3 ^3A1 -7.6862773899
1 ^1B1 -7.7866612152
2 ^1B1 -7.6817468581
3 ^1B1 -7.5158435029
1 ^3B1 -7.8087134385
2 ^3B1 -7.6964601477
3 ^3B1 -7.5615978456
1 ^1B2 -7.7866612152
2 ^1B2 -7.6817468581
3 ^1B2 -7.5158435029
1 ^3B2 -7.8087134385
2 ^3B2 -7.6964601477
3 ^3B2 -7.5615978456
1 ^1A2 -7.5295674634
2 ^1A2 -7.2476808798
3 ^1A2 -7.1092794468
1 ^3A2 -7.5319070402
2 ^3A2 -7.2482847344
3 ^3A2 -7.1092787622
Total SCF energy: -7.9523585320
Total RSTAR energy: -7.9761545409
Total CCSD energy: -7.9849203348
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1423303 | 3.87300 | 31237.887 | 91.52 |
| ^1A1 | 2 | 0.2469380 | 6.71953 | 54196.628 | 92.86 |
| ^1A1 | 3 | 0.2832784 | 7.70840 | 62172.429 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1294586 | 3.52275 | 28412.882 | 98.79 |
| ^3A1 | 2 | 0.2220831 | 6.04319 | 48741.597 | 98.52 |
| ^3A1 | 3 | 0.2827844 | 7.69496 | 62064.006 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1804380 | 4.90997 | 39601.555 | 90.89 |
| ^1B1 | 2 | 0.2864273 | 7.79408 | 62863.531 | 91.67 |
| ^1B1 | 3 | 0.4504794 | 12.25817 | 98868.799 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1626215 | 4.42516 | 35691.294 | 98.40 |
| ^3B1 | 2 | 0.2737507 | 7.44914 | 60081.334 | 98.06 |
| ^3B1 | 3 | 0.4082746 | 11.10972 | 89605.925 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1804380 | 4.90997 | 39601.555 | 90.89 |
| ^1B2 | 2 | 0.2864273 | 7.79408 | 62863.531 | 91.67 |
| ^1B2 | 3 | 0.4504794 | 12.25817 | 98868.799 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1626215 | 4.42516 | 35691.294 | 98.40 |
| ^3B2 | 2 | 0.2737507 | 7.44914 | 60081.334 | 98.06 |
| ^3B2 | 3 | 0.4082746 | 11.10972 | 89605.925 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4340723 | 11.81171 | 95267.848 | 89.34 |
| ^1A2 | 2 | 0.6071128 | 16.52038 | 133245.863 | 1.25 |
| ^1A2 | 3 | 0.7075289 | 19.25284 | 155284.648 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4350538 | 11.83842 | 95483.265 | 98.01 |
| ^3A2 | 2 | 0.5886773 | 16.01873 | 129199.740 | 0.00 |
| ^3A2 | 3 | 0.7125041 | 19.38822 | 156376.580 | 0.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8425900483
2 ^1A1 -7.7379823247
3 ^1A1 -7.7016419029
1 ^3A1 -7.8554617180
2 ^3A1 -7.7628372770
3 ^3A1 -7.7021359114
1 ^1B1 -7.8044823740
2 ^1B1 -7.6984930107
3 ^1B1 -7.5344409375
1 ^3B1 -7.8222988305
2 ^3B1 -7.7111696334
3 ^3B1 -7.5766456958
1 ^1B2 -7.8044823740
2 ^1B2 -7.6984930107
3 ^1B2 -7.5344409375
1 ^3B2 -7.8222988305
2 ^3B2 -7.7111696334
3 ^3B2 -7.5766456958
1 ^1A2 -7.5508480762
2 ^1A2 -7.3778075073
3 ^1A2 -7.2773914113
1 ^3A2 -7.5498665630
2 ^3A2 -7.3962430005
3 ^3A2 -7.2724162033
Total SCF energy: -7.9523585320
Total RSTAR energy: -7.9849203348
Total CC3 energy: -7.9849203388
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1423303 | 3.87300 | 31237.888 | 91.52 |
| ^1A1 | 2 | 0.2469380 | 6.71953 | 54196.628 | 92.86 |
| ^1A1 | 3 | 0.2832784 | 7.70840 | 62172.429 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1294586 | 3.52275 | 28412.882 | 98.79 |
| ^3A1 | 2 | 0.2220831 | 6.04319 | 48741.598 | 98.52 |
| ^3A1 | 3 | 0.2827844 | 7.69496 | 62064.007 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1804380 | 4.90997 | 39601.555 | 90.89 |
| ^1B1 | 2 | 0.2864273 | 7.79408 | 62863.531 | 91.67 |
| ^1B1 | 3 | 0.4504794 | 12.25817 | 98868.799 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1626215 | 4.42516 | 35691.295 | 98.40 |
| ^3B1 | 2 | 0.2737507 | 7.44914 | 60081.334 | 98.06 |
| ^3B1 | 3 | 0.4082746 | 11.10972 | 89605.926 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1804380 | 4.90997 | 39601.555 | 90.89 |
| ^1B2 | 2 | 0.2864273 | 7.79408 | 62863.531 | 91.67 |
| ^1B2 | 3 | 0.4504794 | 12.25817 | 98868.799 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1626215 | 4.42516 | 35691.295 | 98.40 |
| ^3B2 | 2 | 0.2737507 | 7.44914 | 60081.334 | 98.06 |
| ^3B2 | 3 | 0.4082746 | 11.10972 | 89605.926 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4340723 | 11.81171 | 95267.849 | 89.34 |
| ^1A2 | 2 | 0.6071128 | 16.52038 | 133245.864 | 1.25 |
| ^1A2 | 3 | 0.7075289 | 19.25284 | 155284.649 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4350538 | 11.83842 | 95483.266 | 98.01 |
| ^3A2 | 2 | 0.5886773 | 16.01873 | 129199.741 | 0.00 |
| ^3A2 | 3 | 0.7125041 | 19.38822 | 156376.581 | 0.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8425900469
2 ^1A1 -7.7379823296
3 ^1A1 -7.7016419041
1 ^3A1 -7.8554617217
2 ^3A1 -7.7628372754
3 ^3A1 -7.7021359129
1 ^1B1 -7.8044823755
2 ^1B1 -7.6984930121
3 ^1B1 -7.5344409392
1 ^3B1 -7.8222988319
2 ^3B1 -7.7111696351
3 ^3B1 -7.5766456966
1 ^1B2 -7.8044823755
2 ^1B2 -7.6984930121
3 ^1B2 -7.5344409392
1 ^3B2 -7.8222988319
2 ^3B2 -7.7111696351
3 ^3B2 -7.5766456966
1 ^1A2 -7.5508480776
2 ^1A2 -7.3778075074
3 ^1A2 -7.2773914113
1 ^3A2 -7.5498665642
2 ^3A2 -7.3962430005
3 ^3A2 -7.2724162033
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 117.946 16.989
Date and time (Linux) : Wed Oct 9 17:21:47 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 58 seconds
Total wall time used in DALTON: 17.03 seconds
Date and time (Linux) : Wed Oct 9 17:21:47 2019
Host name : nazare087.cluster
Reference in New Issue Copy Permalink