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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 17:25:59 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-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-pVTZ
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 2.600
*******************************************************************
*********** 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-pVTZ"
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-pVTZ"
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 -0.32657035 Isotope 1
1 : 0.00000000 0.00000000 2.27342965 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
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 -0.3265703536
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.2734296464
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.668178 0.000000 1.000000 0.000000
IC 1.668178 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 302952.78 MHz ( 10.105417 cm-1)
@ Nuclear repulsion energy : 1.153846153846 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
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 1.29371859 3.28830444 10.96860295
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.08 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
-2.490144 -0.580400 -0.166641 -0.066814
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 17:25:59 2019
Host name : nazare064.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** 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 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.93987151658 6.89D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.954955
@ MULPOP Li 0.63; H -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97541558237 1.45D-01 -3.55D-02 2 0 0 0
Virial theorem: -V/T = 1.981467
@ MULPOP Li 0.41; H -0.41;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.97812024131 2.34D-02 -2.70D-03 2 0 0 0
Virial theorem: -V/T = 1.985719
@ MULPOP Li 0.32; H -0.32;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.97823888915 3.62D-03 -1.19D-04 2 0 0 0
Virial theorem: -V/T = 1.986069
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 5 -7.97824401684 7.25D-04 -5.13D-06 2 0 0 0
Virial theorem: -V/T = 1.986052
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 6 -7.97824428685 1.92D-04 -2.70D-07 2 0 0 0
Virial theorem: -V/T = 1.986061
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 7 -7.97824431060 3.05D-05 -2.38D-08 2 0 0 0
Virial theorem: -V/T = 1.986066
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 8 -7.97824431109 2.01D-06 -4.90D-10 2 0 0 0
Virial theorem: -V/T = 1.986066
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 9 -7.97824431110 3.54D-07 -1.22D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.978244311096 3.54D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.42796843 -0.31257788 0.00271965 0.07035217 0.10575114
0.19891419 0.23190267 0.28136359 0.38855004 0.44971279
0.60542930 0.72845013 0.78283489 0.83625609 0.94623930
1.18621972 1.33378331 1.74085985 2.84246311 3.72842120
3.97405783 4.66023438
2 B1 0.03570257 0.12492304 0.23679799 0.37428204 0.72432247
0.74935755 0.76047208 0.95262115 1.43281391 3.74924000
4.48277961
3 B2 0.03570257 0.12492304 0.23679799 0.37428204 0.72432247
0.74935755 0.76047208 0.95262115 1.43281391 3.74924000
4.48277961
4 A2 0.23190267 0.72845013 0.78283489 3.72842120
E(LUMO) : 0.00271965 au (symmetry 1)
- E(HOMO) : -0.31257788 au (symmetry 1)
------------------------------------------
gap : 0.31529753 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.191 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.978244311096
@ Nuclear repulsion: 1.153846153846
@ Electronic energy: -9.132090464942
@ Final gradient norm: 0.000000354337
Date and time (Linux) : Wed Oct 9 17:25:59 2019
Host name : nazare064.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9932 -0.0098 -0.0262 0.0088 -0.0575 -0.0771 0.0000
2 Li :s -0.0259 0.7732 0.1776 -0.0442 -0.9370 -0.7087 0.0000
3 Li :s -0.0132 -0.1316 -0.3848 0.6177 -1.1576 -0.4741 0.0000
4 Li :s 0.0127 -0.3079 1.0707 -0.7501 2.9392 1.0156 -0.0000
5 Li :pz -0.1275 0.7798 -0.3578 0.1508 0.5351 0.2778 0.0000
6 Li :pz 0.0627 -0.3240 0.1037 1.2612 0.4403 -1.1108 -0.0000
7 Li :pz 0.0496 -0.2885 -0.3836 -1.4704 -0.5453 0.3639 -0.0000
8 Li :dxx 0.0042 -0.0152 0.0234 0.0046 0.0595 0.1072 0.1217
9 Li :dyy 0.0042 -0.0152 0.0234 0.0046 0.0595 0.1072 -0.1217
10 Li :dzz -0.0062 0.0149 0.0199 -0.0505 0.1090 -0.0585 -0.0000
11 Li :dxx 0.0023 -0.0156 -0.0738 -0.0211 -0.2688 -0.3704 -0.5821
12 Li :dyy 0.0023 -0.0156 -0.0738 -0.0211 -0.2688 -0.3704 0.5821
13 Li :dzz 0.0022 -0.0083 -0.0187 0.2237 -0.3831 0.4738 0.0000
14 Li :fxxz 0.0033 -0.0074 -0.0026 -0.0294 -0.0152 0.0636 0.0234
15 Li :fyyz 0.0033 -0.0074 -0.0026 -0.0294 -0.0152 0.0636 -0.0234
16 Li :fzzz 0.0000 -0.0004 -0.0003 -0.0237 -0.0051 0.0542 0.0000
17 H :s 0.0005 0.7540 -0.1142 0.1357 -0.0174 0.2945 -0.0000
18 H :s 0.0327 -0.1061 0.0037 0.1132 -0.0553 -0.1505 0.0000
19 H :s 0.0078 0.0049 -0.0688 -0.5976 -0.1116 0.0058 -0.0000
21 H :pz -0.0095 -0.0099 0.0031 -0.0218 0.0542 -0.0734 0.0000
24 H :dzz -0.0005 0.0028 0.0002 -0.0039 -0.0010 0.0164 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0081 -0.1272 0.0518 0.1390 0.0000
2 Li :s 0.0756 0.4701 -0.2292 0.3065 0.0000
3 Li :s 3.5713 -1.4557 -4.3509 1.6401 0.0000
4 Li :s -0.3142 1.8193 -0.4638 -0.4483 -0.0000
5 Li :pz -1.0105 -1.0368 -3.6973 0.3183 0.0000
6 Li :pz 4.9351 0.2034 -0.2184 1.3761 -0.0000
7 Li :pz -0.6012 0.3423 1.4092 -0.3480 -0.0000
8 Li :dxx 0.0644 0.1528 -0.1197 -0.4190 0.6096
9 Li :dyy 0.0644 0.1528 -0.1197 -0.4190 -0.6096
10 Li :dzz -0.1477 0.4573 0.0112 0.4239 -0.0000
11 Li :dxx -0.3190 -0.5858 0.5408 0.2551 -0.3926
12 Li :dyy -0.3190 -0.5858 0.5408 0.2551 0.3926
13 Li :dzz 1.3760 -1.1812 -1.0381 0.0560 0.0000
14 Li :fxxz -0.0393 -0.1177 -0.2361 -0.0327 -0.2765
15 Li :fyyz -0.0393 -0.1177 -0.2361 -0.0327 0.2765
16 Li :fzzz -0.0169 -0.0674 -0.2224 -0.0677 0.0000
17 H :s -0.5525 0.3017 0.3418 0.0205 -0.0000
18 H :s 0.7942 -0.5604 -0.9608 1.1070 0.0000
19 H :s -5.4628 1.6865 7.2761 -3.0084 -0.0000
20 H :pz 0.0027 -0.0137 0.0327 -0.0250 -0.0000
21 H :pz -0.0053 0.1468 -0.0208 0.2536 0.0000
22 H :dxx -0.0257 0.0130 0.0409 -0.0493 0.0036
23 H :dyy -0.0257 0.0130 0.0409 -0.0493 -0.0036
24 H :dzz -0.0264 0.0103 0.0280 -0.0577 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3469 0.3071 0.3193 -3.6198 -0.1273 0.3267 0.0000
2 Li :px -0.4632 1.6048 0.0144 4.0701 0.1596 -0.2565 -0.0000
3 Li :px 1.0008 -1.2599 -0.1919 0.6251 0.0211 -0.1034 -0.0000
4 Li :dxz 0.0201 0.0092 -0.2472 0.1000 -0.9732 1.0713 -0.0000
5 Li :dxz -0.0937 -0.1826 1.1366 -0.0085 0.7111 -0.5923 0.0000
6 Li :fxxx 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 -0.2041
7 Li :fxyy 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 0.6124
8 Li :fxzz 0.0183 -0.0535 -0.0422 -0.2126 0.4806 0.5294 0.0000
9 H :px 0.0009 0.0017 0.0075 -0.0047 0.0157 0.0248 0.0000
10 H :px 0.0029 0.0144 0.0312 0.0029 -0.1944 -0.1674 0.0000
11 H :dxz 0.0006 0.0009 -0.0107 0.0048 0.0046 0.0363 0.0000
Orbital 8 9 10
1 Li :px -5.7955 -2.1321 1.2181
2 Li :px 1.5540 1.2595 -0.6396
3 Li :px 2.6452 0.7859 -0.4648
4 Li :dxz 0.0731 -1.1552 0.3433
5 Li :dxz 0.0018 0.0877 -0.1997
6 Li :fxxx 0.4282 0.0839 -0.0437
7 Li :fxyy 0.4282 0.0839 -0.0437
8 Li :fxzz 0.4635 -0.6229 0.0305
9 H :px 0.0090 -0.1398 -0.3882
10 H :px -0.1131 1.9941 -0.0002
11 H :dxz 0.0041 -0.0085 0.9802
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3469 0.3071 0.3193 -3.6198 -0.1273 0.3267 -0.0000
2 Li :py -0.4632 1.6048 0.0144 4.0701 0.1596 -0.2565 -0.0000
3 Li :py 1.0008 -1.2599 -0.1919 0.6251 0.0211 -0.1034 0.0000
4 Li :dyz 0.0201 0.0092 -0.2472 0.1000 -0.9732 1.0713 -0.0000
5 Li :dyz -0.0937 -0.1826 1.1366 -0.0085 0.7111 -0.5923 0.0000
6 Li :fxxy 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 0.6124
7 Li :fyyy 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 -0.2041
8 Li :fyzz 0.0183 -0.0535 -0.0422 -0.2126 0.4806 0.5294 0.0000
9 H :py 0.0009 0.0017 0.0075 -0.0047 0.0157 0.0248 0.0000
10 H :py 0.0029 0.0144 0.0312 0.0029 -0.1944 -0.1674 0.0000
11 H :dyz 0.0006 0.0009 -0.0107 0.0048 0.0046 0.0363 0.0000
Orbital 8 9 10
1 Li :py -5.7955 -2.1321 1.2181
2 Li :py 1.5540 1.2595 -0.6396
3 Li :py 2.6452 0.7859 -0.4648
4 Li :dyz 0.0731 -1.1552 0.3433
5 Li :dyz 0.0018 0.0877 -0.1997
6 Li :fxxy 0.4282 0.0839 -0.0437
7 Li :fyyy 0.4282 0.0839 -0.0437
8 Li :fyzz 0.4635 -0.6229 0.0305
9 H :py 0.0090 -0.1398 -0.3882
10 H :py -0.1131 1.9941 -0.0002
11 H :dyz 0.0041 -0.0085 0.9802
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2434 -1.2193 -0.7967 -0.1373
2 Li :dxy 1.1642 0.7852 0.4562 0.0399
3 Li :fxyz -0.0468 0.5530 -0.8356 -0.1878
4 H :dxy 0.0028 -0.0073 0.0147 1.0266
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:25:59 2019
Host name : nazare064.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 -2.4280
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 : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -8.0062110759650142
Iter. 1: Coupled cluster CC2 energy : -8.0062084230078145
Iter. 2: Coupled cluster CC2 energy : -8.0062844483886053
Iter. 3: Coupled cluster CC2 energy : -8.0062879350859877
Iter. 4: Coupled cluster CC2 energy : -8.0062866264946688
Iter. 5: Coupled cluster CC2 energy : -8.0062870999713756
Iter. 6: Coupled cluster CC2 energy : -8.0062871506740709
Iter. 7: Coupled cluster CC2 energy : -8.0062871403543259
Iter. 8: Coupled cluster CC2 energy : -8.0062871414429484
CC2 energy converged to within 0.10D-07 is -8.006287141443
Final 2-norm of the CC vector function: 1.51615711D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9782443111
Total MP2 energy: -8.0062110760
Total CC2 energy: -8.0062871414
+--------------------------------------------+
! 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: 417
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 0.1518647714 4.1324506414
2 0.2465141196 6.7079904216
3 0.2675580219 7.2806241326
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.854422370082658
@@ 1 2 -7.759773021844414
@@ 1 3 -7.738729119533104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1453 %
Double Excitation Contribution : 3.8547 %
||T1||/||T2|| : 4.9943
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 | | 0.902857 |
| 1 1 | 2 1 | 2 | | -0.200847 |
| 1 1 | 3 1 | 3 | | -0.300159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082160 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102520 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.075612 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.057564 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4332 %
Double Excitation Contribution : 3.5668 %
||T1||/||T2|| : 5.1996
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 | | 0.887538 |
| 1 1 | 3 1 | 3 | | -0.399321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055355 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.092638 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.060315 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.055163 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.070371 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.057746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196401
Printed all double excitations greater than 0.037772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9151 %
Double Excitation Contribution : 4.0849 %
||T1||/||T2|| : 4.8456
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 | | 0.368366 |
| 1 1 | 2 1 | 2 | | 0.338528 |
| 1 1 | 3 1 | 3 | | 0.823527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042303 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.087996 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.082285 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068955 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.060666 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.064751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195872
Printed all double excitations greater than 0.040423
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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 0.1334864352 3.6323506759
2 0.2221329529 6.0445451267
3 0.2659992081 7.2382066520
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.872800706210132
@@ 1 2 -7.784154188557063
@@ 1 3 -7.740287933310518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4974 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5026 %
||T1||/||T2|| : 14.0696
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 | | 0.856613 |
| 1 1 | 2 1 | 2 | | -0.358334 |
| 1 1 | 3 1 | 3 | | -0.232219 |
| 1 1 | 4 1 | 4 | | -0.223075 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.027886 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.029955 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024864 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.014193 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3264 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6736 %
||T1||/||T2|| : 12.1431
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 | | 0.283003 |
| 1 1 | 2 1 | 2 | | 0.791054 |
| 1 1 | 3 1 | 3 | | -0.430143 |
| 1 1 | 6 1 | 6 | | -0.236010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045916 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018045 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020824 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.024228 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9851 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0149 %
||T1||/||T2|| : 9.8756
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 | | 0.404451 |
| 1 1 | 2 1 | 2 | | 0.273015 |
| 1 1 | 3 1 | 3 | | 0.822879 |
| 1 1 | 4 1 | 4 | | 0.222761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042910 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030220 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025604 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021424 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042132 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033174 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.027230 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020149
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1876493328 5.1061980920
2 0.2729406453 7.4270927656
3 0.3511640195 9.5556590550
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.818637808627663
@@ 2 2 -7.733346496147970
@@ 2 3 -7.655123121955078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5112 %
Double Excitation Contribution : 4.4888 %
||T1||/||T2|| : 4.6128
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 | | 0.829184 |
| 2 1 | 2 1 | 2 | | 0.491253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.081056 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089631 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.074958 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.059857 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064660 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.049329 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044115 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6965 %
Double Excitation Contribution : 4.3035 %
||T1||/||T2|| : 4.7156
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 | | -0.510362 |
| 2 1 | 2 1 | 2 | | 0.808819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.050207 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.069006 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.046763 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.071273 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.077773 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073016 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.054240 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.067447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195649
Printed all double excitations greater than 0.041490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2162 %
Double Excitation Contribution : 3.7838 %
||T1||/||T2|| : 5.0426
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 | | 0.966764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.062426 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084334 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.067171 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.079658 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.042764 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.069273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038904
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1686351481 4.5887958060
2 0.2642317205 7.1901108659
3 0.3294035702 8.9635271085
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.837651993353280
@@ 2 2 -7.742055420982577
@@ 2 3 -7.676883571255976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4427 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5573 %
||T1||/||T2|| : 13.3576
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 | | 0.746405 |
| 2 1 | 2 1 | 2 | | 0.573516 |
| 2 1 | 3 1 | 3 | | 0.279950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025047 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031781 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024335 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023996 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026083 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016057 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0199 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9801 %
||T1||/||T2|| : 10.0516
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 | | -0.648790 |
| 2 1 | 2 1 | 2 | | 0.687526 |
| 2 1 | 3 1 | 3 | | 0.222396 |
| 2 1 | 4 1 | 4 | | -0.200514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032480 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040527 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029421 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.029458 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027289 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.026730 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032239 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.022599 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.021632 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.022670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2670 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7330 %
||T1||/||T2|| : 11.6374
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 | | -0.355139 |
| 2 1 | 3 1 | 3 | | 0.916450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.021504 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019180 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017677 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033469 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035947 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.028990 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.022524 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017123
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1876493328 5.1061980920
2 0.2729406453 7.4270927656
3 0.3511640195 9.5556590550
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.818637808627662
@@ 3 2 -7.733346496147969
@@ 3 3 -7.655123121955079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5112 %
Double Excitation Contribution : 4.4888 %
||T1||/||T2|| : 4.6128
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 | | 0.829184 |
| 3 1 | 2 1 | 2 | | 0.491253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.081056 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089631 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.074958 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.059857 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064660 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.049329 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044115 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6965 %
Double Excitation Contribution : 4.3035 %
||T1||/||T2|| : 4.7156
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 | | -0.510362 |
| 3 1 | 2 1 | 2 | | 0.808819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.050207 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.069006 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.046763 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.071273 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.077773 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073016 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.054240 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.067447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195649
Printed all double excitations greater than 0.041490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2162 %
Double Excitation Contribution : 3.7838 %
||T1||/||T2|| : 5.0426
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 | | 0.966764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.062426 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084334 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.067171 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.079658 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.042764 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.069273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038904
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1686351481 4.5887958060
2 0.2642317205 7.1901108659
3 0.3294035702 8.9635271085
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.837651993353280
@@ 3 2 -7.742055420982576
@@ 3 3 -7.676883571255976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4427 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5573 %
||T1||/||T2|| : 13.3576
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 | | 0.746405 |
| 3 1 | 2 1 | 2 | | 0.573516 |
| 3 1 | 3 1 | 3 | | 0.279950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025047 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031781 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024335 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023996 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026083 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016057 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0199 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9801 %
||T1||/||T2|| : 10.0516
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 | | -0.648790 |
| 3 1 | 2 1 | 2 | | 0.687526 |
| 3 1 | 3 1 | 3 | | 0.222396 |
| 3 1 | 4 1 | 4 | | -0.200514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032480 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040527 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029421 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.029458 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027289 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.026730 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032239 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.022599 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.021632 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.022670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2670 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7330 %
||T1||/||T2|| : 11.6374
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 | | -0.355139 |
| 3 1 | 3 1 | 3 | | 0.916450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.021504 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019180 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017677 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033469 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035947 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.028990 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.022524 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017123
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3460925494 9.4176573336
2 0.6967860303 18.9605123839
3 0.7811123836 21.2551491812
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.660194592056747
@@ 4 2 -7.309501111095567
@@ 4 3 -7.225174757847904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5755 %
Double Excitation Contribution : 4.4245 %
||T1||/||T2|| : 4.6477
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 | | 0.974392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.085001 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.094478 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.087748 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.065725 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.072573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0629 %
Double Excitation Contribution : 99.9371 %
||T1||/||T2|| : 0.0251
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 | | 0.024613 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005016
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.5513 %
Double Excitation Contribution : 63.4487 %
||T1||/||T2|| : 0.7590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.431307 |
| 4 1 | 3 1 | 3 | | 0.417251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.548801 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.548806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.120915
Printed all double excitations greater than 0.159309
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3466514186 9.4328649396
2 0.6965608895 18.9543859899
3 0.7844144010 21.3450016446
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.659635722800339
@@ 4 2 -7.309726251940289
@@ 4 3 -7.221872740474730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2207 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7793 %
||T1||/||T2|| : 11.2839
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 | | 0.991894 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.035978 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.042814 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.035525 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.032178 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.036381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9544 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 : 21.3450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.2594 %
Double Excitation Contribution (+/-): 0.0000 % / 50.7406 %
||T1||/||T2|| : 0.9853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.455236 |
| 4 1 | 3 1 | 3 | | 0.532196 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.501838 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.501851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.140370
Printed all double excitations greater than 0.142465
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0062871414429484
Iter. 1: Coupled cluster CCSD energy : -8.0117006540552413
Iter. 2: Coupled cluster CCSD energy : -8.0143230366680669
Iter. 3: Coupled cluster CCSD energy : -8.0143906815033912
Iter. 4: Coupled cluster CCSD energy : -8.0144287003353050
Iter. 5: Coupled cluster CCSD energy : -8.0144276866333524
Iter. 6: Coupled cluster CCSD energy : -8.0144279148035231
Iter. 7: Coupled cluster CCSD energy : -8.0144295802778327
Iter. 8: Coupled cluster CCSD energy : -8.0144300012013989
Iter. 9: Coupled cluster CCSD energy : -8.0144298991214242
Iter. 10: Coupled cluster CCSD energy : -8.0144298557772942
Iter. 11: Coupled cluster CCSD energy : -8.0144298486848857
CCSD energy converged to within 0.10D-07 is -8.014429848685
Final 2-norm of the CC vector function: 6.70651262D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9782443111
Total RSTAR energy: -8.0062871414
Total CCSD energy: -8.0144298487
+--------------------------------------------+
! 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: 417
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 0.1433338163 3.9003115469
2 0.2386558502 6.4941560346
3 0.2618414713 7.1250688782
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.871096032339327
@@ 1 2 -7.775773998453242
@@ 1 3 -7.752588377364448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2307 %
Double Excitation Contribution : 8.7693 %
||T1||/||T2|| : 3.2254
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 | | 0.874482 |
| 1 1 | 2 1 | 2 | | -0.207382 |
| 1 1 | 3 1 | 3 | | -0.295749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.097857 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139729 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.119228 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099997 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.118915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0045 %
Double Excitation Contribution : 7.9955 %
||T1||/||T2|| : 3.3922
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 | | 0.857476 |
| 1 1 | 3 1 | 3 | | -0.405746 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079684 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117560 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065206 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090733 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.117163 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.106477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.191838
Printed all double excitations greater than 0.056553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0684 %
Double Excitation Contribution : 7.9316 %
||T1||/||T2|| : 3.4070
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 | | 0.375987 |
| 1 1 | 2 1 | 2 | | 0.340269 |
| 1 1 | 3 1 | 3 | | 0.795087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.094183 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105872 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.097232 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.091915 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.109560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191905
Printed all double excitations greater than 0.056326
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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 0.1305708267 3.5530129318
2 0.2187498462 5.9524861119
3 0.2603469124 7.0843998615
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.883859021991004
@@ 1 2 -7.795680002444132
@@ 1 3 -7.754082936274990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7502 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2498 %
||T1||/||T2|| : 8.8891
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 | | 0.863516 |
| 1 1 | 2 1 | 2 | | -0.335248 |
| 1 1 | 3 1 | 3 | | -0.248627 |
| 1 1 | 4 1 | 4 | | -0.208679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038949 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042172 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.041709 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.054676 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4617 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5383 %
||T1||/||T2|| : 8.0005
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 | | 0.228698 |
| 1 1 | 2 1 | 2 | | 0.804900 |
| 1 1 | 3 1 | 3 | | -0.432806 |
| 1 1 | 6 1 | 6 | | -0.231228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058837 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024845 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024879 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034875 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034902 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046385 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.027487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8950 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1050 %
||T1||/||T2|| : 6.8195
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 | | 0.408292 |
| 1 1 | 2 1 | 2 | | 0.293052 |
| 1 1 | 3 1 | 3 | | 0.811466 |
| 1 1 | 4 1 | 4 | | 0.209097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046601 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042180 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034068 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030211 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030820 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054614 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048704 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.045572 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.054266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029018
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1793326316 4.8798891387
2 0.2664684316 7.2509748720
3 0.3420685740 9.3081593938
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.835097217125768
@@ 2 2 -7.747961417088611
@@ 2 3 -7.672361274666688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8187 %
Double Excitation Contribution : 9.1813 %
||T1||/||T2|| : 3.1451
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 | | 0.797716 |
| 2 1 | 2 1 | 2 | | 0.492673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5302 %
Double Excitation Contribution : 8.4698 %
||T1||/||T2|| : 3.2873
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 | | -0.520480 |
| 2 1 | 2 1 | 2 | | 0.775996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191343
Printed all double excitations greater than 0.058206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3143 %
Double Excitation Contribution : 8.6857 %
||T1||/||T2|| : 3.2424
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 | | 0.938180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094932 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.129564 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107781 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.126829 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.125169 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.060963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191117
Printed all double excitations greater than 0.058943
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1635087783 4.4493001868
2 0.2591655715 7.0522539400
3 0.3231120986 8.7923274579
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.850921070431204
@@ 2 2 -7.755264277186861
@@ 2 3 -7.691317750083202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6291 %
||T1||/||T2|| : 7.7708
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 | | 0.747551 |
| 2 1 | 2 1 | 2 | | 0.570235 |
| 2 1 | 3 1 | 3 | | 0.267775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9758 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0242 %
||T1||/||T2|| : 6.9572
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 | | -0.637572 |
| 2 1 | 2 1 | 2 | | 0.694144 |
| 2 1 | 3 1 | 3 | | 0.208712 |
| 2 1 | 4 1 | 4 | | -0.203835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1132 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8868 %
||T1||/||T2|| : 7.2111
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 | | -0.326882 |
| 2 1 | 3 1 | 3 | | 0.920886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028276 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051169 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.056300 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047484 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.043199 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027472
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1793326316 4.8798891387
2 0.2664684316 7.2509748720
3 0.3420685740 9.3081593938
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.835097217125768
@@ 3 2 -7.747961417088614
@@ 3 3 -7.672361274666689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8187 %
Double Excitation Contribution : 9.1813 %
||T1||/||T2|| : 3.1451
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 | | 0.797716 |
| 3 1 | 2 1 | 2 | | 0.492673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5302 %
Double Excitation Contribution : 8.4698 %
||T1||/||T2|| : 3.2873
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 | | -0.520480 |
| 3 1 | 2 1 | 2 | | 0.775996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191343
Printed all double excitations greater than 0.058206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3143 %
Double Excitation Contribution : 8.6857 %
||T1||/||T2|| : 3.2424
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 | | 0.938180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094932 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.129564 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107781 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.126829 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.125169 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.060963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191117
Printed all double excitations greater than 0.058943
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1635087783 4.4493001868
2 0.2591655715 7.0522539400
3 0.3231120986 8.7923274579
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.850921070431205
@@ 3 2 -7.755264277186861
@@ 3 3 -7.691317750083202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6291 %
||T1||/||T2|| : 7.7708
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 | | 0.747551 |
| 3 1 | 2 1 | 2 | | 0.570235 |
| 3 1 | 3 1 | 3 | | 0.267775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9758 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0242 %
||T1||/||T2|| : 6.9572
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 | | -0.637572 |
| 3 1 | 2 1 | 2 | | 0.694144 |
| 3 1 | 3 1 | 3 | | 0.208712 |
| 3 1 | 4 1 | 4 | | -0.203835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1132 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8868 %
||T1||/||T2|| : 7.2111
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 | | -0.326882 |
| 3 1 | 3 1 | 3 | | 0.920886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028276 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051169 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.056300 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047484 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.043199 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027472
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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 0.3382972020 9.2055351410
2 0.5858818398 15.9426558456
3 0.7076451750 19.2560047417
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.676132646677154
@@ 4 2 -7.428548008841428
@@ 4 3 -7.306784673669820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0868 %
Double Excitation Contribution : 8.9132 %
||T1||/||T2|| : 3.1968
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 | | 0.950846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106372 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.128082 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.115220 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.109737 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.127434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.190879
Printed all double excitations greater than 0.059710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8854 %
Double Excitation Contribution : 98.1146 %
||T1||/||T2|| : 0.1386
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 | | -0.041209 |
| 4 1 | 3 1 | 3 | | -0.128703 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.356353 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371370 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266715 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371370 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.332583 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.250721 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.266715 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.250721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8943
Printed all single excitations greater than 0.027462
Printed all double excitations greater than 0.198106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5757 %
Double Excitation Contribution : 94.4243 %
||T1||/||T2|| : 0.2430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.082189 |
| 4 1 | 3 1 | 3 | | 0.218545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.505363 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.474591 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.272625 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.272624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8269
Printed all single excitations greater than 0.047226
Printed all double excitations greater than 0.194344
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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 0.3381875050 9.2025501342
2 0.5781136062 15.7312714542
3 0.6913023005 18.8112925042
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.676242343660426
@@ 4 2 -7.436316242524098
@@ 4 3 -7.323127548183078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8931 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1069 %
||T1||/||T2|| : 6.8163
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 | | 0.985298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054115 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065426 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.057964 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.056243 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.065894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7313 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 | -0.358887 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376626 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.277899 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376626 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.347155 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.267316 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.277899 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.267316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9113
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 : 18.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6982 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3018 %
||T1||/||T2|| : 0.0839
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 | | -0.019301 |
| 4 1 | 2 1 | 2 | | 0.058087 |
| 4 1 | 3 1 | 3 | | 0.056860 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.514767 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.341921 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.264033 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.514767 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.341921 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.264033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.016712
Printed all double excitations greater than 0.199301
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0144298486848857
Iter. 1: Coupled cluster CC3 energy : -8.0144298558067231
CC3 energy converged to within 0.10D-07 is -8.014429855807
Final 2-norm of the CC vector function: 2.19829057D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9782443111
Total RSTAR energy: -8.0144298487
Total CC3 energy: -8.0144298558
+--------------------------------------------+
! 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: 417
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= 0.261841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1433338267 3.9003118288
2 0.2386558493 6.4941560093
3 0.2618414742 7.1250689573
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.871096029101459
@@ 1 2 -7.775774006506785
@@ 1 3 -7.752588381581278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2307 %
Double Excitation Contribution : 8.7693 %
||T1||/||T2|| : 3.2254
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 | | 0.874482 |
| 1 1 | 2 1 | 2 | | -0.207382 |
| 1 1 | 3 1 | 3 | | -0.295749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.097857 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139729 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.119228 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099997 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.118915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0045 %
Double Excitation Contribution : 7.9955 %
||T1||/||T2|| : 3.3922
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 | | 0.857476 |
| 1 1 | 3 1 | 3 | | -0.405746 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079684 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117560 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065206 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090733 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.117163 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.106477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.191838
Printed all double excitations greater than 0.056553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0684 %
Double Excitation Contribution : 7.9316 %
||T1||/||T2|| : 3.4070
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 | | 0.375987 |
| 1 1 | 2 1 | 2 | | 0.340269 |
| 1 1 | 3 1 | 3 | | 0.795087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.094183 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105872 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.097232 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.091915 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.109560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191905
Printed all double excitations greater than 0.056326
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= 0.261841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143334 3.900312
2 0.238656 6.494156
3 0.261841 7.125069
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 -7.752588381581279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2307 %
Double Excitation Contribution : 8.7693 %
||T1||/||T2|| : 3.2254
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 | | 0.874482 |
| 1 1 | 2 1 | 2 | | -0.207382 |
| 1 1 | 3 1 | 3 | | -0.295749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.097857 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139729 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.119228 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099997 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.118915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0045 %
Double Excitation Contribution : 7.9955 %
||T1||/||T2|| : 3.3922
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 | | 0.857476 |
| 1 1 | 3 1 | 3 | | -0.405746 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079684 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117560 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065206 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090733 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.117163 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.106477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.191838
Printed all double excitations greater than 0.056553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0684 %
Double Excitation Contribution : 7.9316 %
||T1||/||T2|| : 3.4070
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 | | 0.375987 |
| 1 1 | 2 1 | 2 | | 0.340269 |
| 1 1 | 3 1 | 3 | | 0.795087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.094183 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105872 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.097232 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.091915 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.109560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191905
Printed all double excitations greater than 0.056326
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= 0.238656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143334 3.900312
2 0.238656 6.494156
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 -7.775774006506785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2307 %
Double Excitation Contribution : 8.7693 %
||T1||/||T2|| : 3.2254
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 | | 0.874482 |
| 1 1 | 2 1 | 2 | | -0.207382 |
| 1 1 | 3 1 | 3 | | -0.295749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.097857 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139729 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.119228 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099997 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.118915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0045 %
Double Excitation Contribution : 7.9955 %
||T1||/||T2|| : 3.3922
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 | | 0.857476 |
| 1 1 | 3 1 | 3 | | -0.405746 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079684 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117560 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065206 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090733 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.117163 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.106477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.191838
Printed all double excitations greater than 0.056553
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143334 3.900312
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 -7.871096029101459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2307 %
Double Excitation Contribution : 8.7693 %
||T1||/||T2|| : 3.2254
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 | | 0.874482 |
| 1 1 | 2 1 | 2 | | -0.207382 |
| 1 1 | 3 1 | 3 | | -0.295749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.097857 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139729 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.119228 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099997 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.118915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059226
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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= 0.260347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1305708224 3.5530128148
2 0.2187498552 5.9524863567
3 0.2603469157 7.0843999523
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.883859033410200
@@ 1 2 -7.795680000569006
@@ 1 3 -7.754082940059856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7502 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2498 %
||T1||/||T2|| : 8.8891
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 | | 0.863516 |
| 1 1 | 2 1 | 2 | | -0.335248 |
| 1 1 | 3 1 | 3 | | -0.248627 |
| 1 1 | 4 1 | 4 | | -0.208679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038949 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042172 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.041709 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.054676 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4617 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5383 %
||T1||/||T2|| : 8.0005
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 | | 0.228698 |
| 1 1 | 2 1 | 2 | | 0.804900 |
| 1 1 | 3 1 | 3 | | -0.432806 |
| 1 1 | 6 1 | 6 | | -0.231228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058837 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024845 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024879 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034875 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034902 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046385 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.027487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8950 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1050 %
||T1||/||T2|| : 6.8195
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 | | 0.408292 |
| 1 1 | 2 1 | 2 | | 0.293052 |
| 1 1 | 3 1 | 3 | | 0.811466 |
| 1 1 | 4 1 | 4 | | 0.209097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046601 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042180 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034068 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030211 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030820 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054614 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048704 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.045572 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.054266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029018
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= 0.260347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130571 3.553013
2 0.218750 5.952486
3 0.260347 7.084400
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 -7.754082940059857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7502 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2498 %
||T1||/||T2|| : 8.8891
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 | | 0.863516 |
| 1 1 | 2 1 | 2 | | -0.335248 |
| 1 1 | 3 1 | 3 | | -0.248627 |
| 1 1 | 4 1 | 4 | | -0.208679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038949 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042172 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.041709 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.054676 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4617 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5383 %
||T1||/||T2|| : 8.0005
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 | | 0.228698 |
| 1 1 | 2 1 | 2 | | 0.804900 |
| 1 1 | 3 1 | 3 | | -0.432806 |
| 1 1 | 6 1 | 6 | | -0.231228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058837 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024845 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024879 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034875 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034902 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046385 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.027487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8950 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1050 %
||T1||/||T2|| : 6.8195
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 | | 0.408292 |
| 1 1 | 2 1 | 2 | | 0.293052 |
| 1 1 | 3 1 | 3 | | 0.811466 |
| 1 1 | 4 1 | 4 | | 0.209097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046601 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042180 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034068 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030211 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030820 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054614 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048704 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.045572 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.054266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029018
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= 0.218750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130571 3.553013
2 0.218750 5.952486
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 -7.795680000569006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7502 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2498 %
||T1||/||T2|| : 8.8891
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 | | 0.863516 |
| 1 1 | 2 1 | 2 | | -0.335248 |
| 1 1 | 3 1 | 3 | | -0.248627 |
| 1 1 | 4 1 | 4 | | -0.208679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038949 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042172 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.041709 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.054676 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4617 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5383 %
||T1||/||T2|| : 8.0005
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 | | 0.228698 |
| 1 1 | 2 1 | 2 | | 0.804900 |
| 1 1 | 3 1 | 3 | | -0.432806 |
| 1 1 | 6 1 | 6 | | -0.231228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058837 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024845 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024879 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034875 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034902 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046385 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.027487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024806
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130571 3.553013
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 -7.883859033410200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7502 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2498 %
||T1||/||T2|| : 8.8891
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 | | 0.863516 |
| 1 1 | 2 1 | 2 | | -0.335248 |
| 1 1 | 3 1 | 3 | | -0.248627 |
| 1 1 | 4 1 | 4 | | -0.208679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038949 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042172 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.041709 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.054676 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022358
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.342069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1793326338 4.8798891994
2 0.2664684337 7.2509749301
3 0.3420685753 9.3081594281
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.835097222016794
@@ 2 2 -7.747961422074046
@@ 2 3 -7.672361280527112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8187 %
Double Excitation Contribution : 9.1813 %
||T1||/||T2|| : 3.1451
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 | | 0.797716 |
| 2 1 | 2 1 | 2 | | 0.492673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5302 %
Double Excitation Contribution : 8.4698 %
||T1||/||T2|| : 3.2873
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 | | -0.520480 |
| 2 1 | 2 1 | 2 | | 0.775996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191343
Printed all double excitations greater than 0.058206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3143 %
Double Excitation Contribution : 8.6857 %
||T1||/||T2|| : 3.2424
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 | | 0.938180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094932 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.129564 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107781 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.126829 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.125169 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.060963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191117
Printed all double excitations greater than 0.058943
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= 0.342069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179333 4.879889
2 0.266468 7.250975
3 0.342069 9.308159
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 -7.672361280527112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8187 %
Double Excitation Contribution : 9.1813 %
||T1||/||T2|| : 3.1451
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 | | 0.797716 |
| 2 1 | 2 1 | 2 | | 0.492673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5302 %
Double Excitation Contribution : 8.4698 %
||T1||/||T2|| : 3.2873
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 | | -0.520480 |
| 2 1 | 2 1 | 2 | | 0.775996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191343
Printed all double excitations greater than 0.058206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3143 %
Double Excitation Contribution : 8.6857 %
||T1||/||T2|| : 3.2424
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 | | 0.938180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094932 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.129564 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107781 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.126829 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.125169 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.060963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191117
Printed all double excitations greater than 0.058943
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= 0.266468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179333 4.879889
2 0.266468 7.250975
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 -7.747961422074046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8187 %
Double Excitation Contribution : 9.1813 %
||T1||/||T2|| : 3.1451
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 | | 0.797716 |
| 2 1 | 2 1 | 2 | | 0.492673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5302 %
Double Excitation Contribution : 8.4698 %
||T1||/||T2|| : 3.2873
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 | | -0.520480 |
| 2 1 | 2 1 | 2 | | 0.775996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191343
Printed all double excitations greater than 0.058206
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179333 4.879889
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 -7.835097222016795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8187 %
Double Excitation Contribution : 9.1813 %
||T1||/||T2|| : 3.1451
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 | | 0.797716 |
| 2 1 | 2 1 | 2 | | 0.492673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.323112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1635087820 4.4493002875
2 0.2591655748 7.0522540292
3 0.3231121037 8.7923275956
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.850921073852176
@@ 2 2 -7.755264281031790
@@ 2 3 -7.691317752147714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6291 %
||T1||/||T2|| : 7.7708
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 | | 0.747551 |
| 2 1 | 2 1 | 2 | | 0.570235 |
| 2 1 | 3 1 | 3 | | 0.267775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9758 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0242 %
||T1||/||T2|| : 6.9572
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 | | -0.637572 |
| 2 1 | 2 1 | 2 | | 0.694144 |
| 2 1 | 3 1 | 3 | | 0.208712 |
| 2 1 | 4 1 | 4 | | -0.203835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1132 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8868 %
||T1||/||T2|| : 7.2111
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 | | -0.326882 |
| 2 1 | 3 1 | 3 | | 0.920886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028276 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051169 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.056300 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047484 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.043199 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027472
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= 0.323112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163509 4.449300
2 0.259166 7.052254
3 0.323112 8.792328
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 -7.691317752147714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6291 %
||T1||/||T2|| : 7.7708
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 | | 0.747551 |
| 2 1 | 2 1 | 2 | | 0.570235 |
| 2 1 | 3 1 | 3 | | 0.267775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9758 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0242 %
||T1||/||T2|| : 6.9572
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 | | -0.637572 |
| 2 1 | 2 1 | 2 | | 0.694144 |
| 2 1 | 3 1 | 3 | | 0.208712 |
| 2 1 | 4 1 | 4 | | -0.203835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1132 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8868 %
||T1||/||T2|| : 7.2111
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 | | -0.326882 |
| 2 1 | 3 1 | 3 | | 0.920886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028276 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051169 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.056300 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047484 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.043199 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027472
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= 0.259166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163509 4.449300
2 0.259166 7.052254
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 -7.755264281031790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6291 %
||T1||/||T2|| : 7.7708
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 | | 0.747551 |
| 2 1 | 2 1 | 2 | | 0.570235 |
| 2 1 | 3 1 | 3 | | 0.267775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9758 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0242 %
||T1||/||T2|| : 6.9572
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 | | -0.637572 |
| 2 1 | 2 1 | 2 | | 0.694144 |
| 2 1 | 3 1 | 3 | | 0.208712 |
| 2 1 | 4 1 | 4 | | -0.203835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028455
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163509 4.449300
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 -7.850921073852176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6291 %
||T1||/||T2|| : 7.7708
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 | | 0.747551 |
| 2 1 | 2 1 | 2 | | 0.570235 |
| 2 1 | 3 1 | 3 | | 0.267775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.342069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1793326338 4.8798891994
2 0.2664684337 7.2509749301
3 0.3420685753 9.3081594281
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.835097222016794
@@ 3 2 -7.747961422074048
@@ 3 3 -7.672361280527113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8187 %
Double Excitation Contribution : 9.1813 %
||T1||/||T2|| : 3.1451
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 | | 0.797716 |
| 3 1 | 2 1 | 2 | | 0.492673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5302 %
Double Excitation Contribution : 8.4698 %
||T1||/||T2|| : 3.2873
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 | | -0.520480 |
| 3 1 | 2 1 | 2 | | 0.775996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191343
Printed all double excitations greater than 0.058206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3143 %
Double Excitation Contribution : 8.6857 %
||T1||/||T2|| : 3.2424
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 | | 0.938180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094932 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.129564 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107781 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.126829 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.125169 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.060963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191117
Printed all double excitations greater than 0.058943
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= 0.342069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179333 4.879889
2 0.266468 7.250975
3 0.342069 9.308159
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 -7.672361280527112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8187 %
Double Excitation Contribution : 9.1813 %
||T1||/||T2|| : 3.1451
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 | | 0.797716 |
| 3 1 | 2 1 | 2 | | 0.492673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5302 %
Double Excitation Contribution : 8.4698 %
||T1||/||T2|| : 3.2873
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 | | -0.520480 |
| 3 1 | 2 1 | 2 | | 0.775996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191343
Printed all double excitations greater than 0.058206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3143 %
Double Excitation Contribution : 8.6857 %
||T1||/||T2|| : 3.2424
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 | | 0.938180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094932 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.129564 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107781 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.126829 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.125169 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.060963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191117
Printed all double excitations greater than 0.058943
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= 0.266468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179333 4.879889
2 0.266468 7.250975
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 -7.747961422074048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8187 %
Double Excitation Contribution : 9.1813 %
||T1||/||T2|| : 3.1451
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 | | 0.797716 |
| 3 1 | 2 1 | 2 | | 0.492673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5302 %
Double Excitation Contribution : 8.4698 %
||T1||/||T2|| : 3.2873
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 | | -0.520480 |
| 3 1 | 2 1 | 2 | | 0.775996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191343
Printed all double excitations greater than 0.058206
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179333 4.879889
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 -7.835097222016794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8187 %
Double Excitation Contribution : 9.1813 %
||T1||/||T2|| : 3.1451
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 | | 0.797716 |
| 3 1 | 2 1 | 2 | | 0.492673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.323112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1635087820 4.4493002875
2 0.2591655748 7.0522540292
3 0.3231121037 8.7923275956
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.850921073852175
@@ 3 2 -7.755264281031792
@@ 3 3 -7.691317752147714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6291 %
||T1||/||T2|| : 7.7708
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 | | 0.747551 |
| 3 1 | 2 1 | 2 | | 0.570235 |
| 3 1 | 3 1 | 3 | | 0.267775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9758 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0242 %
||T1||/||T2|| : 6.9572
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 | | -0.637572 |
| 3 1 | 2 1 | 2 | | 0.694144 |
| 3 1 | 3 1 | 3 | | 0.208712 |
| 3 1 | 4 1 | 4 | | -0.203835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1132 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8868 %
||T1||/||T2|| : 7.2111
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 | | -0.326882 |
| 3 1 | 3 1 | 3 | | 0.920886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028276 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051169 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.056300 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047484 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.043199 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027472
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= 0.323112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163509 4.449300
2 0.259166 7.052254
3 0.323112 8.792328
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 -7.691317752147714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6291 %
||T1||/||T2|| : 7.7708
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 | | 0.747551 |
| 3 1 | 2 1 | 2 | | 0.570235 |
| 3 1 | 3 1 | 3 | | 0.267775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9758 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0242 %
||T1||/||T2|| : 6.9572
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 | | -0.637572 |
| 3 1 | 2 1 | 2 | | 0.694144 |
| 3 1 | 3 1 | 3 | | 0.208712 |
| 3 1 | 4 1 | 4 | | -0.203835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1132 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8868 %
||T1||/||T2|| : 7.2111
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 | | -0.326882 |
| 3 1 | 3 1 | 3 | | 0.920886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028276 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051169 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.056300 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047484 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.043199 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027472
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= 0.259166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163509 4.449300
2 0.259166 7.052254
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 -7.755264281031792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6291 %
||T1||/||T2|| : 7.7708
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 | | 0.747551 |
| 3 1 | 2 1 | 2 | | 0.570235 |
| 3 1 | 3 1 | 3 | | 0.267775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9758 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0242 %
||T1||/||T2|| : 6.9572
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 | | -0.637572 |
| 3 1 | 2 1 | 2 | | 0.694144 |
| 3 1 | 3 1 | 3 | | 0.208712 |
| 3 1 | 4 1 | 4 | | -0.203835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028455
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163509 4.449300
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 -7.850921073852175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6291 %
||T1||/||T2|| : 7.7708
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 | | 0.747551 |
| 3 1 | 2 1 | 2 | | 0.570235 |
| 3 1 | 3 1 | 3 | | 0.267775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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= 0.707645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3382972041 9.2055351969
2 0.5858818469 15.9426560374
3 0.7076451819 19.2560049285
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.676132651744696
@@ 4 2 -7.428548008917303
@@ 4 3 -7.306784673925389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0868 %
Double Excitation Contribution : 8.9132 %
||T1||/||T2|| : 3.1968
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 | | 0.950846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106372 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.128082 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.115220 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.109737 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.127434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.190879
Printed all double excitations greater than 0.059710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8854 %
Double Excitation Contribution : 98.1146 %
||T1||/||T2|| : 0.1386
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 | | -0.041209 |
| 4 1 | 3 1 | 3 | | -0.128703 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.356353 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371370 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266715 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371370 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.332583 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.250721 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.266715 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.250721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8943
Printed all single excitations greater than 0.027462
Printed all double excitations greater than 0.198106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5757 %
Double Excitation Contribution : 94.4243 %
||T1||/||T2|| : 0.2430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.082189 |
| 4 1 | 3 1 | 3 | | 0.218545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.505363 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.474591 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.272625 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.272624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8269
Printed all single excitations greater than 0.047226
Printed all double excitations greater than 0.194344
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= 0.707645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338297 9.205535
2 0.585882 15.942656
3 0.707645 19.256005
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 -7.306784673925390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0868 %
Double Excitation Contribution : 8.9132 %
||T1||/||T2|| : 3.1968
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 | | 0.950846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106372 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.128082 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.115220 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.109737 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.127434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.190879
Printed all double excitations greater than 0.059710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8854 %
Double Excitation Contribution : 98.1146 %
||T1||/||T2|| : 0.1386
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 | | -0.041209 |
| 4 1 | 3 1 | 3 | | -0.128703 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.356353 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371370 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266715 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371370 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.332583 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.250721 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.266715 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.250721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8943
Printed all single excitations greater than 0.027462
Printed all double excitations greater than 0.198106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5757 %
Double Excitation Contribution : 94.4243 %
||T1||/||T2|| : 0.2430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.082189 |
| 4 1 | 3 1 | 3 | | 0.218545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.505363 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.474591 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.272625 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.272624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8269
Printed all single excitations greater than 0.047226
Printed all double excitations greater than 0.194344
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= 0.585882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338297 9.205535
2 0.585882 15.942656
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 -7.428548008917303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0868 %
Double Excitation Contribution : 8.9132 %
||T1||/||T2|| : 3.1968
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 | | 0.950846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106372 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.128082 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.115220 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.109737 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.127434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.190879
Printed all double excitations greater than 0.059710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8854 %
Double Excitation Contribution : 98.1146 %
||T1||/||T2|| : 0.1386
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 | | -0.041209 |
| 4 1 | 3 1 | 3 | | -0.128703 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.356353 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371370 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266715 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371370 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.332583 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.250721 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.266715 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.250721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8943
Printed all single excitations greater than 0.027462
Printed all double excitations greater than 0.198106
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338297 9.205535
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 -7.676132651744696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0868 %
Double Excitation Contribution : 8.9132 %
||T1||/||T2|| : 3.1968
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 | | 0.950846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106372 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.128082 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.115220 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.109737 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.127434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.190879
Printed all double excitations greater than 0.059710
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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= 0.691302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3381875089 9.2025502406
2 0.5781136133 15.7312716480
3 0.6913023076 18.8112926980
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.676242346873027
@@ 4 2 -7.436316242524126
@@ 4 3 -7.323127548181817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8931 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1069 %
||T1||/||T2|| : 6.8163
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 | | 0.985298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054115 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065426 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.057964 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.056243 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.065894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7313 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 | -0.358887 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376626 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.277899 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376626 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.347155 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.267316 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.277899 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.267316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9113
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 : 18.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6982 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3018 %
||T1||/||T2|| : 0.0839
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 | | -0.019301 |
| 4 1 | 2 1 | 2 | | 0.058087 |
| 4 1 | 3 1 | 3 | | 0.056860 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.514767 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.341921 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.264033 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.514767 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.341921 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.264033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.016712
Printed all double excitations greater than 0.199301
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= 0.691302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338188 9.202550
2 0.578114 15.731272
3 0.691302 18.811293
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 -7.323127548181817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8931 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1069 %
||T1||/||T2|| : 6.8163
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 | | 0.985298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054115 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065426 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.057964 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.056243 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.065894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7313 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 | -0.358887 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376626 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.277899 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376626 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.347155 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.267316 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.277899 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.267316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9113
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 : 18.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6982 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3018 %
||T1||/||T2|| : 0.0839
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 | | -0.019301 |
| 4 1 | 2 1 | 2 | | 0.058087 |
| 4 1 | 3 1 | 3 | | 0.056860 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.514767 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.341921 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.264033 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.514767 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.341921 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.264033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.016712
Printed all double excitations greater than 0.199301
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= 0.578114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338188 9.202550
2 0.578114 15.731272
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 -7.436316242524126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8931 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1069 %
||T1||/||T2|| : 6.8163
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 | | 0.985298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054115 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065426 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.057964 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.056243 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.065894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7313 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 | -0.358887 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376626 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.277899 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376626 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.347155 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.267316 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.277899 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.267316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9113
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= 0.338188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338188 9.202550
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 -7.676242346873027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8931 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1069 %
||T1||/||T2|| : 6.8163
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 | | 0.985298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054115 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065426 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.057964 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.056243 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.065894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029031
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9782443111
Total MP2 energy: -8.0062110760
Total CC2 energy: -8.0062871414
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1518648 | 4.13245 | 33330.464 | 96.15 |
| ^1A1 | 2 | 0.2465141 | 6.70799 | 54103.595 | 96.43 |
| ^1A1 | 3 | 0.2675580 | 7.28062 | 58722.198 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1334864 | 3.63235 | 29296.886 | 99.50 |
| ^3A1 | 2 | 0.2221330 | 6.04455 | 48752.547 | 99.33 |
| ^3A1 | 3 | 0.2659992 | 7.23821 | 58380.078 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1876493 | 5.10620 | 41184.268 | 95.51 |
| ^1B1 | 2 | 0.2729406 | 7.42709 | 59903.547 | 95.70 |
| ^1B1 | 3 | 0.3511640 | 9.55566 | 77071.593 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1686351 | 4.58880 | 37011.137 | 99.44 |
| ^3B1 | 2 | 0.2642317 | 7.19011 | 57992.159 | 99.02 |
| ^3B1 | 3 | 0.3294036 | 8.96353 | 72295.726 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1876493 | 5.10620 | 41184.268 | 95.51 |
| ^1B2 | 2 | 0.2729406 | 7.42709 | 59903.547 | 95.70 |
| ^1B2 | 3 | 0.3511640 | 9.55566 | 77071.593 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1686351 | 4.58880 | 37011.137 | 99.44 |
| ^3B2 | 2 | 0.2642317 | 7.19011 | 57992.159 | 99.02 |
| ^3B2 | 3 | 0.3294036 | 8.96353 | 72295.726 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3460925 | 9.41766 | 75958.534 | 95.58 |
| ^1A2 | 2 | 0.6967860 | 18.96051 | 152926.856 | 0.06 |
| ^1A2 | 3 | 0.7811124 | 21.25515 | 171434.351 | 36.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3466514 | 9.43286 | 76081.192 | 99.22 |
| ^3A2 | 2 | 0.6965609 | 18.95439 | 152877.443 | 0.00 |
| ^3A2 | 3 | 0.7844144 | 21.34500 | 172159.060 | 49.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8544223701
2 ^1A1 -7.7597730218
3 ^1A1 -7.7387291195
1 ^3A1 -7.8728007062
2 ^3A1 -7.7841541886
3 ^3A1 -7.7402879333
1 ^1B1 -7.8186378086
2 ^1B1 -7.7333464961
3 ^1B1 -7.6551231220
1 ^3B1 -7.8376519934
2 ^3B1 -7.7420554210
3 ^3B1 -7.6768835713
1 ^1B2 -7.8186378086
2 ^1B2 -7.7333464961
3 ^1B2 -7.6551231220
1 ^3B2 -7.8376519934
2 ^3B2 -7.7420554210
3 ^3B2 -7.6768835713
1 ^1A2 -7.6601945921
2 ^1A2 -7.3095011111
3 ^1A2 -7.2251747578
1 ^3A2 -7.6596357228
2 ^3A2 -7.3097262519
3 ^3A2 -7.2218727405
Total SCF energy: -7.9782443111
Total RSTAR energy: -8.0062871414
Total CCSD energy: -8.0144298487
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1433338 | 3.90031 | 31458.136 | 91.23 |
| ^1A1 | 2 | 0.2386559 | 6.49416 | 52378.904 | 92.00 |
| ^1A1 | 3 | 0.2618415 | 7.12507 | 57467.560 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1305708 | 3.55301 | 28656.984 | 98.75 |
| ^3A1 | 2 | 0.2187498 | 5.95249 | 48010.041 | 98.46 |
| ^3A1 | 3 | 0.2603469 | 7.08440 | 57139.542 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1793326 | 4.87989 | 39358.963 | 90.82 |
| ^1B1 | 2 | 0.2664684 | 7.25097 | 58483.060 | 91.53 |
| ^1B1 | 3 | 0.3420686 | 9.30816 | 75075.373 | 91.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1635088 | 4.44930 | 35886.029 | 98.37 |
| ^3B1 | 2 | 0.2591656 | 7.05225 | 56880.268 | 97.98 |
| ^3B1 | 3 | 0.3231121 | 8.79233 | 70914.908 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1793326 | 4.87989 | 39358.963 | 90.82 |
| ^1B2 | 2 | 0.2664684 | 7.25097 | 58483.060 | 91.53 |
| ^1B2 | 3 | 0.3420686 | 9.30816 | 75075.373 | 91.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1635088 | 4.44930 | 35886.029 | 98.37 |
| ^3B2 | 2 | 0.2591656 | 7.05225 | 56880.268 | 97.98 |
| ^3B2 | 3 | 0.3231121 | 8.79233 | 70914.908 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3382972 | 9.20554 | 74247.653 | 91.09 |
| ^1A2 | 2 | 0.5858818 | 15.94266 | 128586.200 | 1.89 |
| ^1A2 | 3 | 0.7076452 | 19.25600 | 155310.162 | 5.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3381875 | 9.20255 | 74223.577 | 97.89 |
| ^3A2 | 2 | 0.5781136 | 15.73127 | 126881.269 | 0.00 |
| ^3A2 | 3 | 0.6913023 | 18.81129 | 151723.316 | 0.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8710960323
2 ^1A1 -7.7757739985
3 ^1A1 -7.7525883774
1 ^3A1 -7.8838590220
2 ^3A1 -7.7956800024
3 ^3A1 -7.7540829363
1 ^1B1 -7.8350972171
2 ^1B1 -7.7479614171
3 ^1B1 -7.6723612747
1 ^3B1 -7.8509210704
2 ^3B1 -7.7552642772
3 ^3B1 -7.6913177501
1 ^1B2 -7.8350972171
2 ^1B2 -7.7479614171
3 ^1B2 -7.6723612747
1 ^3B2 -7.8509210704
2 ^3B2 -7.7552642772
3 ^3B2 -7.6913177501
1 ^1A2 -7.6761326467
2 ^1A2 -7.4285480088
3 ^1A2 -7.3067846737
1 ^3A2 -7.6762423437
2 ^3A2 -7.4363162425
3 ^3A2 -7.3231275482
Total SCF energy: -7.9782443111
Total RSTAR energy: -8.0144298487
Total CC3 energy: -8.0144298558
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1433338 | 3.90031 | 31458.138 | 91.23 |
| ^1A1 | 2 | 0.2386558 | 6.49416 | 52378.904 | 92.00 |
| ^1A1 | 3 | 0.2618415 | 7.12507 | 57467.561 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1305708 | 3.55301 | 28656.983 | 98.75 |
| ^3A1 | 2 | 0.2187499 | 5.95249 | 48010.043 | 98.46 |
| ^3A1 | 3 | 0.2603469 | 7.08440 | 57139.543 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1793326 | 4.87989 | 39358.963 | 90.82 |
| ^1B1 | 2 | 0.2664684 | 7.25097 | 58483.061 | 91.53 |
| ^1B1 | 3 | 0.3420686 | 9.30816 | 75075.374 | 91.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1635088 | 4.44930 | 35886.029 | 98.37 |
| ^3B1 | 2 | 0.2591656 | 7.05225 | 56880.268 | 97.98 |
| ^3B1 | 3 | 0.3231121 | 8.79233 | 70914.909 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1793326 | 4.87989 | 39358.963 | 90.82 |
| ^1B2 | 2 | 0.2664684 | 7.25097 | 58483.061 | 91.53 |
| ^1B2 | 3 | 0.3420686 | 9.30816 | 75075.374 | 91.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1635088 | 4.44930 | 35886.029 | 98.37 |
| ^3B2 | 2 | 0.2591656 | 7.05225 | 56880.268 | 97.98 |
| ^3B2 | 3 | 0.3231121 | 8.79233 | 70914.909 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3382972 | 9.20554 | 74247.653 | 91.09 |
| ^1A2 | 2 | 0.5858818 | 15.94266 | 128586.201 | 1.89 |
| ^1A2 | 3 | 0.7076452 | 19.25600 | 155310.164 | 5.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3381875 | 9.20255 | 74223.578 | 97.89 |
| ^3A2 | 2 | 0.5781136 | 15.73127 | 126881.271 | 0.00 |
| ^3A2 | 3 | 0.6913023 | 18.81129 | 151723.318 | 0.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8710960291
2 ^1A1 -7.7757740065
3 ^1A1 -7.7525883816
1 ^3A1 -7.8838590334
2 ^3A1 -7.7956800006
3 ^3A1 -7.7540829401
1 ^1B1 -7.8350972220
2 ^1B1 -7.7479614221
3 ^1B1 -7.6723612805
1 ^3B1 -7.8509210739
2 ^3B1 -7.7552642810
3 ^3B1 -7.6913177521
1 ^1B2 -7.8350972220
2 ^1B2 -7.7479614221
3 ^1B2 -7.6723612805
1 ^3B2 -7.8509210739
2 ^3B2 -7.7552642810
3 ^3B2 -7.6913177521
1 ^1A2 -7.6761326517
2 ^1A2 -7.4285480089
3 ^1A2 -7.3067846739
1 ^3A2 -7.6762423469
2 ^3A2 -7.4363162425
3 ^3A2 -7.3231275482
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 276.244 44.458
Date and time (Linux) : Wed Oct 9 17:26:44 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 37 seconds
Total wall time used in DALTON: 44.59 seconds
Date and time (Linux) : Wed Oct 9 17:26:44 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink