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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:24:03 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 2.200
*******************************************************************
*********** 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 -0.27632876 Isotope 1
1 : 0.00000000 0.00000000 1.92367124 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 -0.2763287607
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.9236712393
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.194376 0.000000 1.000000 0.000000
IC 1.194376 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 423132.39 MHz ( 14.114177 cm-1)
@ Nuclear repulsion energy : 1.363636363636 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 1.09468496 2.78241145 9.28112557
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: 0.07 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
-2.503074 -0.571649 -0.163485 -0.065792
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 17:24:03 2019
Host name : nazare079.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
-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 -7.91241790808 7.04D-01 -7.91D+00 2 0 0 0
Virial theorem: -V/T = 1.936720
@ MULPOP Li 0.60; H -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.94228219433 1.43D-01 -2.99D-02 2 0 0 0
Virial theorem: -V/T = 1.961686
@ MULPOP Li 0.28; H -0.28;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.94492716731 3.00D-02 -2.64D-03 2 0 0 0
Virial theorem: -V/T = 1.965190
@ MULPOP Li 0.18; H -0.18;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.94518303907 7.17D-03 -2.56D-04 2 0 0 0
Virial theorem: -V/T = 1.965629
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 5 -7.94521014995 1.59D-03 -2.71D-05 2 0 0 0
Virial theorem: -V/T = 1.965697
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 6 -7.94521172305 2.87D-04 -1.57D-06 2 0 0 0
Virial theorem: -V/T = 1.965734
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 7 -7.94521176689 2.32D-05 -4.38D-08 2 0 0 0
Virial theorem: -V/T = 1.965742
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 8 -7.94521176706 2.69D-06 -1.76D-10 2 0 0 0
Virial theorem: -V/T = 1.965743
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 9 -7.94521176707 3.73D-07 -2.61D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.945211767067 3.73D-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 -2.41950534 -0.32032648 0.00543806 0.06748515 0.10790407
0.20503792 0.23441072 0.26424716 0.38805119 0.49425533
0.62914239 0.73383519 0.78606355 0.81275775 1.00322541
1.33053828 1.35282648 1.86906493 2.88271770 3.75992456
4.09917343 4.71995108
2 B1 0.03670596 0.12733892 0.23846250 0.37688398 0.72883357
0.73539729 0.76552556 0.95605107 1.54431016 3.75003831
4.59180006
3 B2 0.03670596 0.12733892 0.23846250 0.37688398 0.72883357
0.73539729 0.76552556 0.95605107 1.54431016 3.75003831
4.59180006
4 A2 0.23441072 0.73383519 0.78606355 3.75992456
E(LUMO) : 0.00543806 au (symmetry 1)
- E(HOMO) : -0.32032648 au (symmetry 1)
------------------------------------------
gap : 0.32576454 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.188 0.025
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.945211767067
@ Nuclear repulsion: 1.363636363636
@ Electronic energy: -9.308848130704
@ Final gradient norm: 0.000000373308
Date and time (Linux) : Wed Oct 9 17:24:03 2019
Host name : nazare079.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 0.9901 -0.0125 -0.0264 0.0094 -0.0525 -0.0920 0.0000
2 Li :s -0.0333 0.9231 0.1351 0.0208 -0.8977 -0.7274 0.0000
3 Li :s -0.0277 -0.1563 -0.3409 1.1839 -1.0464 -0.1145 0.0000
4 Li :s 0.0153 -0.3924 1.1255 -0.9506 2.8653 1.0230 -0.0000
5 Li :pz -0.1422 1.0186 -0.3426 0.3062 0.7410 0.3098 0.0000
6 Li :pz 0.0699 -0.4411 0.1290 1.3200 0.3887 -0.8494 -0.0000
7 Li :pz 0.0554 -0.3856 -0.4094 -1.5358 -0.7008 0.3016 -0.0000
8 Li :dxx 0.0059 -0.0199 0.0235 0.0053 0.0405 0.1426 0.1240
9 Li :dyy 0.0059 -0.0199 0.0235 0.0053 0.0405 0.1426 -0.1240
10 Li :dzz -0.0041 0.0235 0.0206 -0.0455 0.1081 -0.0517 -0.0000
11 Li :dxx 0.0042 -0.0218 -0.0814 -0.0305 -0.2811 -0.4027 -0.5835
12 Li :dyy 0.0042 -0.0218 -0.0814 -0.0305 -0.2811 -0.4027 0.5835
13 Li :dzz 0.0039 -0.0120 -0.0181 0.2897 -0.4139 0.5920 0.0000
14 Li :fxxz 0.0032 -0.0098 -0.0016 -0.0140 -0.0228 0.0849 0.0236
15 Li :fyyz 0.0032 -0.0098 -0.0016 -0.0140 -0.0228 0.0849 -0.0236
16 Li :fzzz 0.0004 0.0011 0.0010 -0.0021 -0.0118 0.0787 0.0000
17 H :s 0.0184 0.8195 -0.1140 0.0924 0.0374 0.2849 -0.0000
18 H :s 0.0298 -0.1773 0.0029 0.2001 -0.1793 -0.0308 0.0000
19 H :s 0.0049 -0.0752 -0.1135 -1.2148 -0.0531 -0.6892 -0.0000
21 H :pz -0.0082 -0.0098 0.0047 -0.0170 0.0646 -0.1056 0.0000
24 H :dzz -0.0004 0.0054 0.0000 -0.0068 0.0011 0.0163 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0216 0.1151 -0.0950 0.1526 0.0000
2 Li :s 0.0981 -0.5785 -0.1088 0.5073 0.0000
3 Li :s -5.3348 0.9110 7.5384 2.2914 0.0000
4 Li :s 0.5066 -1.8087 0.2850 -0.6228 -0.0000
5 Li :pz 0.5787 0.2951 4.2159 1.2265 0.0000
6 Li :pz -4.7931 -0.2320 0.7612 0.9638 -0.0000
7 Li :pz 0.8280 -0.0048 -1.8153 -0.7615 -0.0000
8 Li :dxx -0.0757 -0.1077 0.1786 -0.4848 0.6053
9 Li :dyy -0.0757 -0.1077 0.1786 -0.4848 -0.6053
10 Li :dzz 0.1321 -0.4398 -0.0742 0.4036 -0.0000
11 Li :dxx 0.3241 0.6631 -0.6102 0.2223 -0.3889
12 Li :dyy 0.3241 0.6631 -0.6102 0.2223 0.3889
13 Li :dzz -1.3317 1.0493 1.2063 -0.0526 0.0000
14 Li :fxxz -0.0284 0.1258 0.3554 -0.0351 -0.2806
15 Li :fyyz -0.0284 0.1258 0.3554 -0.0351 0.2806
16 Li :fzzz -0.0534 0.0750 0.2940 -0.1236 0.0000
17 H :s 0.6552 -0.3509 -0.3402 0.0554 -0.0000
18 H :s -1.0058 0.7808 1.3181 0.8777 -0.0000
19 H :s 6.8535 -1.0703 -10.5458 -3.1172 -0.0000
20 H :pz -0.0021 0.0183 -0.0299 -0.0268 -0.0000
21 H :pz 0.0173 -0.1691 -0.0599 0.2931 0.0000
22 H :dxx 0.0320 -0.0166 -0.0405 -0.0448 0.0040
23 H :dyy 0.0320 -0.0166 -0.0405 -0.0448 -0.0040
24 H :dzz 0.0327 -0.0140 -0.0361 -0.0548 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3500 -0.2996 0.2039 -3.6009 -0.1632 0.8490 0.0000
2 Li :px -0.4880 -1.6157 0.0823 4.0561 0.0393 -0.5551 -0.0000
3 Li :px 1.0149 1.2449 -0.1494 0.6212 0.0777 -0.2978 0.0000
4 Li :dxz 0.0243 -0.0153 -0.2979 0.0890 0.6943 1.4079 0.0000
5 Li :dxz -0.0917 0.1851 1.1513 0.0013 -0.5676 -0.7417 -0.0000
6 Li :fxxx 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 -0.2041
7 Li :fxyy 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 0.6124
8 Li :fxzz 0.0207 0.0526 -0.0653 -0.2139 -0.5834 0.4868 0.0000
9 H :px 0.0019 -0.0022 0.0018 -0.0088 -0.0228 0.0443 -0.0000
10 H :px -0.0032 -0.0103 0.0916 0.0005 0.2810 -0.3777 -0.0000
11 H :dxz 0.0003 -0.0023 -0.0124 0.0082 -0.0019 0.0289 0.0000
Orbital 8 9 10
1 Li :px -5.6093 -4.4202 1.8976
2 Li :px 1.4520 2.5024 -0.8775
3 Li :px 2.5745 1.6505 -0.7588
4 Li :dxz 0.1290 -1.5263 0.2922
5 Li :dxz -0.0141 0.2523 -0.1927
6 Li :fxxx 0.4255 0.1221 -0.0711
7 Li :fxyy 0.4255 0.1221 -0.0711
8 Li :fxzz 0.4699 -0.5964 -0.0667
9 H :px 0.0136 -0.1431 -0.3832
10 H :px -0.1753 2.3557 0.0298
11 H :dxz -0.0044 -0.0141 0.9946
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3500 -0.2996 0.2039 -3.6009 -0.1632 0.8490 0.0000
2 Li :py -0.4880 -1.6157 0.0823 4.0561 0.0393 -0.5551 -0.0000
3 Li :py 1.0149 1.2449 -0.1494 0.6212 0.0777 -0.2978 0.0000
4 Li :dyz 0.0243 -0.0153 -0.2979 0.0890 0.6943 1.4079 0.0000
5 Li :dyz -0.0917 0.1851 1.1513 0.0013 -0.5676 -0.7417 -0.0000
6 Li :fxxy 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 0.6124
7 Li :fyyy 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 -0.2041
8 Li :fyzz 0.0207 0.0526 -0.0653 -0.2139 -0.5834 0.4868 0.0000
9 H :py 0.0019 -0.0022 0.0018 -0.0088 -0.0228 0.0443 -0.0000
10 H :py -0.0032 -0.0103 0.0916 0.0005 0.2810 -0.3777 -0.0000
11 H :dyz 0.0003 -0.0023 -0.0124 0.0082 -0.0019 0.0289 0.0000
Orbital 8 9 10
1 Li :py -5.6093 -4.4202 1.8976
2 Li :py 1.4520 2.5024 -0.8775
3 Li :py 2.5745 1.6505 -0.7588
4 Li :dyz 0.1290 -1.5263 0.2922
5 Li :dyz -0.0141 0.2523 -0.1927
6 Li :fxxy 0.4255 0.1221 -0.0711
7 Li :fyyy 0.4255 0.1221 -0.0711
8 Li :fyzz 0.4699 -0.5964 -0.0667
9 H :py 0.0136 -0.1431 -0.3832
10 H :py -0.1753 2.3557 0.0298
11 H :dyz -0.0044 -0.0141 0.9946
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2480 -1.2106 -0.8104 -0.2028
2 Li :dxy 1.1669 0.7778 0.4632 0.0769
3 Li :fxyz -0.0471 0.5611 -0.8327 -0.2120
4 H :dxy 0.0051 -0.0081 0.0239 1.0395
Total CPU time used in SIRIUS : 0.25 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:24:03 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -7.9905359204084396
Iter. 1: Coupled cluster CC2 energy : -7.9905334596393178
Iter. 2: Coupled cluster CC2 energy : -7.9906463041676838
Iter. 3: Coupled cluster CC2 energy : -7.9906484919957359
Iter. 4: Coupled cluster CC2 energy : -7.9906464876585099
Iter. 5: Coupled cluster CC2 energy : -7.9906467826808019
Iter. 6: Coupled cluster CC2 energy : -7.9906467931030818
Iter. 7: Coupled cluster CC2 energy : -7.9906467819223925
Iter. 8: Coupled cluster CC2 energy : -7.9906467838413535
CC2 energy converged to within 0.10D-07 is -7.990646783841
Final 2-norm of the CC vector function: 2.93283039D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9452117671
Total MP2 energy: -7.9905359204
Total CC2 energy: -7.9906467838
+--------------------------------------------+
! 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: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1543000745 4.1987186105
2 0.2501227113 6.8061851976
3 0.2720602279 7.4031353908
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.836346709355016
@@ 1 2 -7.740524072513963
@@ 1 3 -7.718586555900146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3625 %
Double Excitation Contribution : 3.6375 %
||T1||/||T2|| : 5.1470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.888195 |
| 1 1 | 2 2 | 24 | | -0.205052 |
| 1 1 | 3 2 | 25 | | -0.335740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.073558 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.094632 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.072518 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.064133 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.061377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196329
Printed all double excitations greater than 0.038145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2912 %
Double Excitation Contribution : 3.7088 %
||T1||/||T2|| : 5.0953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.903070 |
| 1 1 | 3 2 | 25 | | -0.349705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.054081 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.092999 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.050631 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.057235 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.086458 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.056902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196256
Printed all double excitations greater than 0.038517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9553 %
Double Excitation Contribution : 4.0447 %
||T1||/||T2|| : 4.8707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.400645 |
| 1 1 | 2 2 | 24 | | 0.280094 |
| 1 1 | 3 2 | 25 | | 0.827421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.044057 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.079591 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.079751 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.067020 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.068500 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.061483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040223
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1363512359 3.7103058663
2 0.2264652243 6.1624322295
3 0.2712352866 7.3806875959
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.854295547989007
@@ 1 2 -7.764181559510889
@@ 1 3 -7.719411497205520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4886 %
Double Excitation Contribution (+/-): 0.0076 % / 0.5037 %
||T1||/||T2|| : 13.9484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.843079 |
| 1 1 | 2 2 | 24 | | -0.356510 |
| 1 1 | 3 2 | 25 | | -0.273235 |
| 1 1 | 4 2 | 26 | | -0.211069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.025978 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028430 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.027704 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.014340 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3040 %
Double Excitation Contribution (+/-): 0.0037 % / 0.6923 %
||T1||/||T2|| : 11.9452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.288474 |
| 1 1 | 2 2 | 24 | | 0.794852 |
| 1 1 | 3 2 | 25 | | -0.394472 |
| 1 1 | 6 2 | 28 | | 0.284183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044799 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017284 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.017541 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.021972 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.027955 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.026587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9734 %
Double Excitation Contribution (+/-): 0.0061 % / 1.0205 %
||T1||/||T2|| : 9.8190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.426531 |
| 1 1 | 2 2 | 24 | | 0.233105 |
| 1 1 | 3 2 | 25 | | 0.835206 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040369 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029570 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024478 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.025764 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.040532 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032580 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.032067 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.030057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020264
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1917630544 5.2181381501
2 0.2777132375 7.5569616061
3 0.3564264286 9.6988564901
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.798883729458400
@@ 2 2 -7.712933546331655
@@ 2 3 -7.634220355281114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6505 %
Double Excitation Contribution : 4.3495 %
||T1||/||T2|| : 4.6895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.811449 |
| 2 1 | 2 2 | 13 | | -0.518993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.074497 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.084380 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.071132 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.067720 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.060048 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047447 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043930 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195602
Printed all double excitations greater than 0.041711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7441 %
Double Excitation Contribution : 4.2559 %
||T1||/||T2|| : 4.7431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.538441 |
| 2 1 | 2 2 | 13 | | 0.787675 |
| 2 1 | 4 2 | 15 | | 0.203685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051584 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.071141 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.056823 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.063936 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071147 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.068006 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.060790 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.062032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195698
Printed all double excitations greater than 0.041259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1910 %
Double Excitation Contribution : 3.8090 %
||T1||/||T2|| : 5.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.966809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059847 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083563 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065072 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.090073 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042932 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.066007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.039033
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1705030178 4.6396231250
2 0.2681077826 7.2955838833
3 0.3369589048 9.1691182204
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.820143766089057
@@ 2 2 -7.722539001195205
@@ 2 3 -7.653687879081586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4586 %
Double Excitation Contribution (+/-): 0.0055 % / 0.5359 %
||T1||/||T2|| : 13.5533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.716422 |
| 2 1 | 2 2 | 13 | | -0.604405 |
| 2 1 | 3 2 | 14 | | 0.272399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.022349 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.029173 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.022629 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.026404 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.023483 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016078 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.015271 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9992 %
Double Excitation Contribution (+/-): 0.0048 % / 0.9960 %
||T1||/||T2|| : 9.9459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.682453 |
| 2 1 | 2 2 | 13 | | 0.652416 |
| 2 1 | 3 2 | 14 | | -0.206656 |
| 2 1 | 4 2 | 15 | | 0.220530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032192 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040792 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030396 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035726 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027259 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.023961 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.029727 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.020745 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.023479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2553 %
Double Excitation Contribution (+/-): 0.0053 % / 0.7394 %
||T1||/||T2|| : 11.5448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.348915 |
| 2 1 | 3 2 | 14 | | 0.919626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020315 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018034 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.019305 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032011 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035235 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029041 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.027725 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017259
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1917630544 5.2181381501
2 0.2777132375 7.5569616061
3 0.3564264286 9.6988564901
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.798883729458402
@@ 3 2 -7.712933546331655
@@ 3 3 -7.634220355281113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6505 %
Double Excitation Contribution : 4.3495 %
||T1||/||T2|| : 4.6895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.811449 |
| 3 1 | 2 2 | 13 | | -0.518993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.074497 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.084380 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.071132 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.067720 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.060048 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047447 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043930 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195602
Printed all double excitations greater than 0.041711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7441 %
Double Excitation Contribution : 4.2559 %
||T1||/||T2|| : 4.7431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.538441 |
| 3 1 | 2 2 | 13 | | 0.787675 |
| 3 1 | 4 2 | 15 | | 0.203685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051584 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.071141 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.056823 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.063936 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071147 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.068006 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.060790 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.062032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195698
Printed all double excitations greater than 0.041259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1910 %
Double Excitation Contribution : 3.8090 %
||T1||/||T2|| : 5.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.966809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059847 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083563 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065072 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.090073 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042932 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.066007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.039033
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1705030178 4.6396231250
2 0.2681077826 7.2955838833
3 0.3369589048 9.1691182204
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.820143766089058
@@ 3 2 -7.722539001195204
@@ 3 3 -7.653687879081587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4586 %
Double Excitation Contribution (+/-): 0.0055 % / 0.5359 %
||T1||/||T2|| : 13.5533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.716422 |
| 3 1 | 2 2 | 13 | | -0.604405 |
| 3 1 | 3 2 | 14 | | 0.272399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.022349 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.029173 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.022629 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.026404 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.023483 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016078 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.015271 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9992 %
Double Excitation Contribution (+/-): 0.0048 % / 0.9960 %
||T1||/||T2|| : 9.9459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.682453 |
| 3 1 | 2 2 | 13 | | 0.652416 |
| 3 1 | 3 2 | 14 | | -0.206656 |
| 3 1 | 4 2 | 15 | | 0.220530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032192 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040792 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030396 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035726 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027259 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.023961 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.029727 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.020745 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.023479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2553 %
Double Excitation Contribution (+/-): 0.0053 % / 0.7394 %
||T1||/||T2|| : 11.5448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.348915 |
| 3 1 | 3 2 | 14 | | 0.919626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020315 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018034 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.019305 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032011 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035235 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029041 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.027725 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017259
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.284
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3512049871 9.5567738398
2 0.7142584209 19.4359603169
3 0.7882957951 21.4506197506
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.639441796762873
@@ 4 2 -7.276388362917965
@@ 4 3 -7.202350988777228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6408 %
Double Excitation Contribution : 4.3592 %
||T1||/||T2|| : 4.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.974412 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.079783 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.091060 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.084660 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.076378 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.068906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0547 %
Double Excitation Contribution : 99.9453 %
||T1||/||T2|| : 0.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.022640 |
| 4 1 | 3 2 | 7 | | 0.004908 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004677
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8054 %
Double Excitation Contribution : 19.1946 %
||T1||/||T2|| : 2.0518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.650937 |
| 4 1 | 3 2 | 7 | | 0.614170 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.252133 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.252136 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.118930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.179784
Printed all double excitations greater than 0.087623
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3516769286 9.5696160230
2 0.7140648834 19.4306938940
3 0.7887113800 21.4619283910
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.638969855201922
@@ 4 2 -7.276581900407044
@@ 4 3 -7.201935403874621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2173 %
Double Excitation Contribution (+/-): 0.0048 % / 0.7779 %
||T1||/||T2|| : 11.2590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.991431 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.033654 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.041213 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.034313 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.036975 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.034435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 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 : 21.4619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6232 %
Double Excitation Contribution (+/-): 0.0042 % / 1.3726 %
||T1||/||T2|| : 8.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.590620 |
| 4 1 | 3 2 | 7 | | -0.794434 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.058246 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.058256 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.027702 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.024804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023467
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.9906467838413535
Iter. 1: Coupled cluster CCSD energy : -7.9982519651894730
Iter. 2: Coupled cluster CCSD energy : -8.0012478817625841
Iter. 3: Coupled cluster CCSD energy : -8.0012690824716532
Iter. 4: Coupled cluster CCSD energy : -8.0012712234644923
Iter. 5: Coupled cluster CCSD energy : -8.0012797256563832
Iter. 6: Coupled cluster CCSD energy : -8.0012836405182561
Iter. 7: Coupled cluster CCSD energy : -8.0012846623785130
Iter. 8: Coupled cluster CCSD energy : -8.0012845875363521
Iter. 9: Coupled cluster CCSD energy : -8.0012845125687768
Iter. 10: Coupled cluster CCSD energy : -8.0012844708178097
Iter. 11: Coupled cluster CCSD energy : -8.0012844595773132
Iter. 12: Coupled cluster CCSD energy : -8.0012844703842276
Iter. 13: Coupled cluster CCSD energy : -8.0012844739856401
CCSD energy converged to within 0.10D-07 is -8.001284473986
Final 2-norm of the CC vector function: 9.41676815D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9452117671
Total RSTAR energy: -7.9906467838
Total CCSD energy: -8.0012844740
+--------------------------------------------+
! 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: 1576
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 0.1463978486 3.9836881049
2 0.2427314975 6.6050600390
3 0.2669451164 7.2639461242
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.854886625417602
@@ 1 2 -7.758552976461544
@@ 1 3 -7.734339357629111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8700 %
Double Excitation Contribution : 8.1300 %
||T1||/||T2|| : 3.3616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.862377 |
| 1 1 | 2 2 | 24 | | -0.210558 |
| 1 1 | 3 2 | 25 | | -0.331049 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088365 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127600 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.109474 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.107781 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.108115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.191698
Printed all double excitations greater than 0.057026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1173 %
Double Excitation Contribution : 7.8827 %
||T1||/||T2|| : 3.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.873391 |
| 1 1 | 3 2 | 25 | | -0.360267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.075927 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113235 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089188 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.135591 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.191956
Printed all double excitations greater than 0.056152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4520 %
Double Excitation Contribution : 7.5480 %
||T1||/||T2|| : 3.4998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.406264 |
| 1 1 | 2 2 | 24 | | 0.286903 |
| 1 1 | 3 2 | 25 | | 0.800485 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.083876 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.055976 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.100712 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.091481 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.101072 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.101548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192304
Printed all double excitations greater than 0.054947
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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 0.1336705820 3.6373615654
2 0.2231822022 6.0730966520
3 0.2659426397 7.2366673466
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.867613891947221
@@ 1 2 -7.778102271818673
@@ 1 3 -7.735341834288929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8087 %
Double Excitation Contribution (+/-): 0.0099 % / 1.1814 %
||T1||/||T2|| : 9.1072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.849294 |
| 1 1 | 2 2 | 24 | | -0.334909 |
| 1 1 | 3 2 | 25 | | -0.287895 |
| 1 1 | 4 2 | 26 | | -0.199557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035432 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.038571 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044775 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.049257 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4849 %
Double Excitation Contribution (+/-): 0.0038 % / 1.5112 %
||T1||/||T2|| : 8.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.237744 |
| 1 1 | 2 2 | 24 | | 0.809128 |
| 1 1 | 3 2 | 25 | | -0.396278 |
| 1 1 | 6 2 | 28 | | 0.279448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056134 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028527 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034732 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.038814 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044583 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.024913 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.026056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9696 %
Double Excitation Contribution (+/-): 0.0069 % / 2.0235 %
||T1||/||T2|| : 6.9464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.432381 |
| 1 1 | 2 2 | 24 | | 0.250286 |
| 1 1 | 3 2 | 25 | | 0.821951 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042981 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041203 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031708 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.035360 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030392 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050683 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045608 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.050743 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.050682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197959
Printed all double excitations greater than 0.028498
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1839023809 5.0042383426
2 0.2718613655 7.3977240684
3 0.3475059824 9.4561188030
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.817382093130580
@@ 2 2 -7.729423108486422
@@ 2 3 -7.653778491560191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2882 %
Double Excitation Contribution : 8.7118 %
||T1||/||T2|| : 3.2371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.781904 |
| 2 1 | 2 2 | 13 | | -0.519599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086638 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.103167 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.092611 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103206 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100152 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063457 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.068957 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069896 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.062931 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9419 %
Double Excitation Contribution : 8.0581 %
||T1||/||T2|| : 3.3779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.547177 |
| 2 1 | 2 2 | 13 | | 0.757259 |
| 2 1 | 4 2 | 15 | | 0.201299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.074812 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.079432 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067183 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081514 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.092478 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091926 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093286 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191773
Printed all double excitations greater than 0.056774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5450 %
Double Excitation Contribution : 8.4550 %
||T1||/||T2|| : 3.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.939501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.089628 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123351 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100802 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.139762 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.117147 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.068777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058155
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1658512317 4.5130415885
2 0.2635522633 7.1716218965
3 0.3307555974 9.0003176405
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.835433242247375
@@ 2 2 -7.737732210669467
@@ 2 3 -7.670528876581962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4862 %
Double Excitation Contribution (+/-): 0.0072 % / 1.5066 %
||T1||/||T2|| : 8.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.718319 |
| 2 1 | 2 2 | 13 | | -0.600730 |
| 2 1 | 3 2 | 14 | | 0.262537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033571 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042131 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036093 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043305 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041818 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024626 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030554 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027213 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030068 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0483 %
Double Excitation Contribution (+/-): 0.0056 % / 1.9461 %
||T1||/||T2|| : 7.0879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.671266 |
| 2 1 | 2 2 | 13 | | 0.659246 |
| 2 1 | 4 2 | 15 | | 0.223703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036127 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045480 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038921 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049309 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045000 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031944 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039676 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032396 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038014 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1626 %
Double Excitation Contribution (+/-): 0.0058 % / 1.8316 %
||T1||/||T2|| : 7.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.325342 |
| 2 1 | 3 2 | 14 | | 0.922407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027373 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048151 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053609 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045749 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.050487 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027110
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1839023809 5.0042383426
2 0.2718613655 7.3977240684
3 0.3475059824 9.4561188030
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.817382093130580
@@ 3 2 -7.729423108486421
@@ 3 3 -7.653778491560193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2882 %
Double Excitation Contribution : 8.7118 %
||T1||/||T2|| : 3.2371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.781904 |
| 3 1 | 2 2 | 13 | | -0.519599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086638 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.103167 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.092611 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103206 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100152 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063457 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.068957 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069896 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.062931 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9419 %
Double Excitation Contribution : 8.0581 %
||T1||/||T2|| : 3.3779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.547177 |
| 3 1 | 2 2 | 13 | | 0.757259 |
| 3 1 | 4 2 | 15 | | 0.201299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.074812 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.079432 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067183 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081514 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.092478 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091926 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093286 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191773
Printed all double excitations greater than 0.056774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5450 %
Double Excitation Contribution : 8.4550 %
||T1||/||T2|| : 3.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.939501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.089628 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123351 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100802 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.139762 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.117147 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.068777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058155
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1658512317 4.5130415885
2 0.2635522633 7.1716218965
3 0.3307555974 9.0003176405
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.835433242247374
@@ 3 2 -7.737732210669469
@@ 3 3 -7.670528876581962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4862 %
Double Excitation Contribution (+/-): 0.0072 % / 1.5066 %
||T1||/||T2|| : 8.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.718319 |
| 3 1 | 2 2 | 13 | | -0.600730 |
| 3 1 | 3 2 | 14 | | 0.262537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033571 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042131 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036093 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043305 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041818 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024626 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030554 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027213 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030068 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0483 %
Double Excitation Contribution (+/-): 0.0056 % / 1.9461 %
||T1||/||T2|| : 7.0879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.671266 |
| 3 1 | 2 2 | 13 | | 0.659246 |
| 3 1 | 4 2 | 15 | | 0.223703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036127 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045480 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038921 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049309 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045000 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031944 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039676 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032396 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038014 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1626 %
Double Excitation Contribution (+/-): 0.0058 % / 1.8316 %
||T1||/||T2|| : 7.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.325342 |
| 3 1 | 3 2 | 14 | | 0.922407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027373 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048151 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053609 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045749 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.050487 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027110
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.3437723422 9.3545212835
2 0.5967540356 16.2385033416
3 0.7217332889 19.6393618220
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.657512131817416
@@ 4 2 -7.404530438383850
@@ 4 3 -7.279551185060997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4128 %
Double Excitation Contribution : 8.5872 %
||T1||/||T2|| : 3.2627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.952182 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099113 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120661 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107800 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.122536 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.118402 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.061603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191220
Printed all double excitations greater than 0.058608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5482 %
Double Excitation Contribution : 97.4518 %
||T1||/||T2|| : 0.1617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.049236 |
| 4 1 | 2 2 | 6 | | -0.038676 |
| 4 1 | 3 2 | 7 | | -0.146690 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.315680 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.365027 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.237060 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.365027 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.369981 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249757 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.237060 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8750
Printed all single excitations greater than 0.031926
Printed all double excitations greater than 0.197435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1554 %
Double Excitation Contribution : 91.8446 %
||T1||/||T2|| : 0.2980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.117276 |
| 4 1 | 3 2 | 7 | | 0.256834 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.483185 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.209341 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.209320 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.432483 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.234845 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.201486 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.234843 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.201486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8828
Printed all single excitations greater than 0.057115
Printed all double excitations greater than 0.191671
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3436150522 9.3502412070
2 0.5885314192 16.0147545662
3 0.7072017153 19.2439375886
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.657669421739768
@@ 4 2 -7.412753054833471
@@ 4 3 -7.294082758698053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9833 %
Double Excitation Contribution (+/-): 0.0053 % / 2.0114 %
||T1||/||T2|| : 6.9704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985305 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050210 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061426 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053991 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.062640 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061106 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.031347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0129 % / 99.9871 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.318155 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.371096 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.246463 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.371096 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.386629 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.265166 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.246463 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.265166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8878
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9298 %
Double Excitation Contribution (+/-): 0.0072 % / 99.0631 %
||T1||/||T2|| : 0.0969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.070640 |
| 4 1 | 3 2 | 7 | | 0.063117 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.509755 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.309485 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.305377 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.509755 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.309485 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.305377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.019285
Printed all double excitations greater than 0.199068
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -8.0012844739856401
Iter. 1: Coupled cluster CC3 energy : -8.0013821110563264
Iter. 2: Coupled cluster CC3 energy : -8.0013992087891594
Iter. 3: Coupled cluster CC3 energy : -8.0014046237542207
Iter. 4: Coupled cluster CC3 energy : -8.0014058541646449
Iter. 5: Coupled cluster CC3 energy : -8.0014059462432883
Iter. 6: Coupled cluster CC3 energy : -8.0014058460395319
Iter. 7: Coupled cluster CC3 energy : -8.0014058407909872
CC3 energy converged to within 0.10D-07 is -8.001405840791
Final 2-norm of the CC vector function: 1.06303451D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9452117671
Total RSTAR energy: -8.0012844740
Total CC3 energy: -8.0014058408
+--------------------------------------------+
! 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: 1576
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= 0.266945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1461349942 3.9765354747
2 0.2426626145 6.6031856379
3 0.2668513170 7.2613937146
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.855270846552997
@@ 1 2 -7.758743226243289
@@ 1 3 -7.734554523762665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6921 %
Double Excitation Contribution : 8.3079 %
||T1||/||T2|| : 3.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.861161 |
| 1 1 | 2 2 | 24 | | -0.211100 |
| 1 1 | 3 2 | 25 | | -0.331015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089634 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.129246 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110756 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.108809 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.108809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191512
Printed all double excitations greater than 0.057647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0196 %
Double Excitation Contribution : 7.9804 %
||T1||/||T2|| : 3.3957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.872695 |
| 1 1 | 3 2 | 25 | | -0.360496 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076771 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114160 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089895 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.136423 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191854
Printed all double excitations greater than 0.056499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3247 %
Double Excitation Contribution : 7.6753 %
||T1||/||T2|| : 3.4683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.407058 |
| 1 1 | 2 2 | 24 | | 0.285434 |
| 1 1 | 3 2 | 25 | | 0.799806 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.084926 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.056220 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.101962 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.092520 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.101899 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.102224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192172
Printed all double excitations greater than 0.055409
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= 0.266851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146135 3.976536
2 0.242663 6.603186
3 0.266851 7.261394
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 -7.734554521484137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6921 %
Double Excitation Contribution : 8.3079 %
||T1||/||T2|| : 3.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.861161 |
| 1 1 | 2 2 | 24 | | -0.211100 |
| 1 1 | 3 2 | 25 | | -0.331015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089634 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.129246 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110756 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.108809 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.108809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191512
Printed all double excitations greater than 0.057647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0196 %
Double Excitation Contribution : 7.9804 %
||T1||/||T2|| : 3.3957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.872695 |
| 1 1 | 3 2 | 25 | | -0.360496 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076771 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114160 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089895 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.136423 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191854
Printed all double excitations greater than 0.056499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3247 %
Double Excitation Contribution : 7.6753 %
||T1||/||T2|| : 3.4683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.407058 |
| 1 1 | 2 2 | 24 | | 0.285434 |
| 1 1 | 3 2 | 25 | | 0.799806 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.084926 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.056220 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.101962 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.092520 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.101899 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.102224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192172
Printed all double excitations greater than 0.055409
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= 0.242663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146136 3.976568
2 0.242663 6.603192
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 -7.758742996271891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6921 %
Double Excitation Contribution : 8.3079 %
||T1||/||T2|| : 3.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.861162 |
| 1 1 | 2 2 | 24 | | -0.211098 |
| 1 1 | 3 2 | 25 | | -0.331016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089634 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.129246 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110756 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.108809 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.108809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191512
Printed all double excitations greater than 0.057647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0196 %
Double Excitation Contribution : 7.9804 %
||T1||/||T2|| : 3.3957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.872695 |
| 1 1 | 3 2 | 25 | | -0.360496 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076771 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114160 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089895 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.136424 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191854
Printed all double excitations greater than 0.056499
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146143 3.976765
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.855262414764305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6964 %
Double Excitation Contribution : 8.3036 %
||T1||/||T2|| : 3.3231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.861183 |
| 1 1 | 2 2 | 24 | | -0.211095 |
| 1 1 | 3 2 | 25 | | -0.331021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089589 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.129198 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110735 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.108783 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.108800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057632
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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= 0.265943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1336857252 3.6377736310
2 0.2231915999 6.0733523778
3 0.2658711308 7.2347214904
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.867720115620371
@@ 1 2 -7.778214240872535
@@ 1 3 -7.735534709995740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7857 %
Double Excitation Contribution (+/-): 0.0104 % / 1.2039 %
||T1||/||T2|| : 9.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.849248 |
| 1 1 | 2 2 | 24 | | -0.334384 |
| 1 1 | 3 2 | 25 | | -0.288471 |
| 1 1 | 4 2 | 26 | | -0.199255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035871 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039031 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.045139 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.049617 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4611 %
Double Excitation Contribution (+/-): 0.0041 % / 1.5349 %
||T1||/||T2|| : 7.9988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.236516 |
| 1 1 | 2 2 | 24 | | 0.809290 |
| 1 1 | 3 2 | 25 | | -0.396268 |
| 1 1 | 6 2 | 28 | | 0.279502 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056792 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028764 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035018 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.039060 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044788 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025001 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.026338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9326 %
Double Excitation Contribution (+/-): 0.0073 % / 2.0600 %
||T1||/||T2|| : 6.8826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.432753 |
| 1 1 | 2 2 | 24 | | 0.250825 |
| 1 1 | 3 2 | 25 | | 0.821436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043419 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041916 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031954 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.035643 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030533 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051251 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046101 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.051178 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.051011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028757
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= 0.265871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133686 3.637774
2 0.223192 6.073352
3 0.265871 7.234721
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 -7.735534712447956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7857 %
Double Excitation Contribution (+/-): 0.0104 % / 1.2039 %
||T1||/||T2|| : 9.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.849248 |
| 1 1 | 2 2 | 24 | | -0.334384 |
| 1 1 | 3 2 | 25 | | -0.288471 |
| 1 1 | 4 2 | 26 | | -0.199255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035871 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039031 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.045139 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.049617 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4611 %
Double Excitation Contribution (+/-): 0.0041 % / 1.5349 %
||T1||/||T2|| : 7.9988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.236516 |
| 1 1 | 2 2 | 24 | | 0.809290 |
| 1 1 | 3 2 | 25 | | -0.396268 |
| 1 1 | 6 2 | 28 | | 0.279502 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056792 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028764 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035018 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.039060 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044788 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025001 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.026338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9326 %
Double Excitation Contribution (+/-): 0.0073 % / 2.0600 %
||T1||/||T2|| : 6.8826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.432753 |
| 1 1 | 2 2 | 24 | | 0.250825 |
| 1 1 | 3 2 | 25 | | 0.821436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043419 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041916 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031954 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.035643 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030533 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051251 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046101 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.051178 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.051011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028757
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= 0.223192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133684 3.637732
2 0.223191 6.073323
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.778215334017170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7857 %
Double Excitation Contribution (+/-): 0.0104 % / 1.2039 %
||T1||/||T2|| : 9.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.849249 |
| 1 1 | 2 2 | 24 | | -0.334382 |
| 1 1 | 3 2 | 25 | | -0.288472 |
| 1 1 | 4 2 | 26 | | -0.199254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035872 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039031 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.045139 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.049617 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4611 %
Double Excitation Contribution (+/-): 0.0041 % / 1.5349 %
||T1||/||T2|| : 7.9988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.236512 |
| 1 1 | 2 2 | 24 | | 0.809291 |
| 1 1 | 3 2 | 25 | | -0.396266 |
| 1 1 | 6 2 | 28 | | 0.279502 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056792 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028764 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035019 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.039060 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044789 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025001 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.026338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024811
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133681 3.637646
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.867724801858874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7857 %
Double Excitation Contribution (+/-): 0.0104 % / 1.2039 %
||T1||/||T2|| : 9.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.849249 |
| 1 1 | 2 2 | 24 | | -0.334382 |
| 1 1 | 3 2 | 25 | | -0.288472 |
| 1 1 | 4 2 | 26 | | -0.199254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035872 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039031 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.045139 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.049617 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022039
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.347506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1837526440 5.0001637958
2 0.2717647386 7.3950947163
3 0.3474439977 9.4544321124
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.817653196779234
@@ 2 2 -7.729641102207347
@@ 2 3 -7.653961843107374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1508 %
Double Excitation Contribution : 8.8492 %
||T1||/||T2|| : 3.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.780783 |
| 2 1 | 2 2 | 13 | | -0.519855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087696 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104086 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093352 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103837 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100584 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064433 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069819 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070627 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063532 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190946
Printed all double excitations greater than 0.059495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8180 %
Double Excitation Contribution : 8.1820 %
||T1||/||T2|| : 3.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.547729 |
| 2 1 | 2 2 | 13 | | 0.756024 |
| 2 1 | 4 2 | 15 | | 0.201389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075520 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.080052 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067593 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082626 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093347 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.092723 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093878 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191643
Printed all double excitations greater than 0.057209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4279 %
Double Excitation Contribution : 8.5721 %
||T1||/||T2|| : 3.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.938899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090741 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.124504 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101648 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.140654 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.117678 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.068964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058556
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= 0.347444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183753 5.000164
2 0.271765 7.395095
3 0.347444 9.454432
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 -7.653961841781183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1508 %
Double Excitation Contribution : 8.8492 %
||T1||/||T2|| : 3.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.780783 |
| 2 1 | 2 2 | 13 | | -0.519855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087696 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104086 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093352 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103837 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100584 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064433 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069819 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070627 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063532 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190946
Printed all double excitations greater than 0.059495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8180 %
Double Excitation Contribution : 8.1820 %
||T1||/||T2|| : 3.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.547729 |
| 2 1 | 2 2 | 13 | | 0.756024 |
| 2 1 | 4 2 | 15 | | 0.201389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075520 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.080052 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067593 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082626 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093347 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.092723 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093878 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191643
Printed all double excitations greater than 0.057209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4279 %
Double Excitation Contribution : 8.5721 %
||T1||/||T2|| : 3.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.938899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090741 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.124504 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101648 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.140654 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.117678 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.068964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058556
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= 0.271765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183756 5.000244
2 0.271767 7.395153
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.729638955337087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1508 %
Double Excitation Contribution : 8.8492 %
||T1||/||T2|| : 3.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.780791 |
| 2 1 | 2 2 | 13 | | -0.519845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087697 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104087 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093353 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103838 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100585 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064432 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069817 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070626 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063531 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190946
Printed all double excitations greater than 0.059495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8179 %
Double Excitation Contribution : 8.1821 %
||T1||/||T2|| : 3.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.547717 |
| 2 1 | 2 2 | 13 | | 0.756032 |
| 2 1 | 4 2 | 15 | | 0.201391 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075518 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.080050 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067592 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082627 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093348 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.092724 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093878 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191643
Printed all double excitations greater than 0.057209
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183759 5.000346
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.817646509277649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1551 %
Double Excitation Contribution : 8.8449 %
||T1||/||T2|| : 3.2103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.780811 |
| 2 1 | 2 2 | 13 | | -0.519854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087653 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104052 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093329 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103819 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100574 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064398 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069791 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070604 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063516 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190950
Printed all double excitations greater than 0.059481
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.330756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1658071440 4.5118419015
2 0.2635047704 7.1703295475
3 0.3307252957 8.9994930887
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.835598696741118
@@ 2 2 -7.737901070427240
@@ 2 3 -7.670680545111022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4593 %
Double Excitation Contribution (+/-): 0.0076 % / 1.5331 %
||T1||/||T2|| : 7.9941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.718013 |
| 2 1 | 2 2 | 13 | | -0.600845 |
| 2 1 | 3 2 | 14 | | 0.262391 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042045 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027543 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030352 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0171 %
Double Excitation Contribution (+/-): 0.0059 % / 1.9770 %
||T1||/||T2|| : 7.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.671327 |
| 2 1 | 2 2 | 13 | | 0.659010 |
| 2 1 | 4 2 | 15 | | 0.223857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036595 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045910 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039267 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049659 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045237 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032380 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040082 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032724 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038303 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1300 %
Double Excitation Contribution (+/-): 0.0062 % / 1.8638 %
||T1||/||T2|| : 7.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.324719 |
| 2 1 | 3 2 | 14 | | 0.922446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027646 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048785 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054146 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046169 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.050863 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027350
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= 0.330725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165807 4.511842
2 0.263505 7.170330
3 0.330725 8.999493
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 -7.670680546096964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4593 %
Double Excitation Contribution (+/-): 0.0076 % / 1.5331 %
||T1||/||T2|| : 7.9941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.718013 |
| 2 1 | 2 2 | 13 | | -0.600845 |
| 2 1 | 3 2 | 14 | | 0.262391 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042045 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027543 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030352 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0171 %
Double Excitation Contribution (+/-): 0.0059 % / 1.9770 %
||T1||/||T2|| : 7.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.671327 |
| 2 1 | 2 2 | 13 | | 0.659010 |
| 2 1 | 4 2 | 15 | | 0.223857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036595 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045910 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039267 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049659 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045237 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032380 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040082 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032724 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038303 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1300 %
Double Excitation Contribution (+/-): 0.0062 % / 1.8638 %
||T1||/||T2|| : 7.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.324719 |
| 2 1 | 3 2 | 14 | | 0.922446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027646 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048785 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054146 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046169 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.050863 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027350
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= 0.263505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165806 4.511802
2 0.263503 7.170277
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.737903000210501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4593 %
Double Excitation Contribution (+/-): 0.0076 % / 1.5331 %
||T1||/||T2|| : 7.9941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.718018 |
| 2 1 | 2 2 | 13 | | -0.600840 |
| 2 1 | 3 2 | 14 | | 0.262389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042046 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027542 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030351 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0171 %
Double Excitation Contribution (+/-): 0.0059 % / 1.9769 %
||T1||/||T2|| : 7.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.671322 |
| 2 1 | 2 2 | 13 | | 0.659014 |
| 2 1 | 4 2 | 15 | | 0.223858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036594 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045909 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039266 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049659 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045236 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032380 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040082 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032724 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038303 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028163
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165804 4.511746
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.835602206764031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4593 %
Double Excitation Contribution (+/-): 0.0076 % / 1.5331 %
||T1||/||T2|| : 7.9941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.718018 |
| 2 1 | 2 2 | 13 | | -0.600840 |
| 2 1 | 3 2 | 14 | | 0.262389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042046 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027542 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030351 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024825
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.347506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1837526440 5.0001637958
2 0.2717647386 7.3950947163
3 0.3474439977 9.4544321124
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.817653196779233
@@ 3 2 -7.729641102207349
@@ 3 3 -7.653961843107374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1508 %
Double Excitation Contribution : 8.8492 %
||T1||/||T2|| : 3.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.780783 |
| 3 1 | 2 2 | 13 | | -0.519855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087696 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104086 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093352 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103837 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100584 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064433 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069819 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070627 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063532 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190946
Printed all double excitations greater than 0.059495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8180 %
Double Excitation Contribution : 8.1820 %
||T1||/||T2|| : 3.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.547729 |
| 3 1 | 2 2 | 13 | | 0.756024 |
| 3 1 | 4 2 | 15 | | 0.201389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075520 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.080052 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067593 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082626 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093347 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.092723 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093878 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191643
Printed all double excitations greater than 0.057209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4279 %
Double Excitation Contribution : 8.5721 %
||T1||/||T2|| : 3.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.938899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090741 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.124504 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101648 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.140654 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.117678 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.068964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058556
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= 0.347444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183753 5.000164
2 0.271765 7.395095
3 0.347444 9.454432
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 -7.653961841781183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1508 %
Double Excitation Contribution : 8.8492 %
||T1||/||T2|| : 3.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.780783 |
| 3 1 | 2 2 | 13 | | -0.519855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087696 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104086 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093352 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103837 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100584 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064433 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069819 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070627 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063532 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190946
Printed all double excitations greater than 0.059495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8180 %
Double Excitation Contribution : 8.1820 %
||T1||/||T2|| : 3.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.547729 |
| 3 1 | 2 2 | 13 | | 0.756024 |
| 3 1 | 4 2 | 15 | | 0.201389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075520 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.080052 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067593 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082626 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093347 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.092723 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093878 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191643
Printed all double excitations greater than 0.057209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4279 %
Double Excitation Contribution : 8.5721 %
||T1||/||T2|| : 3.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.938899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090741 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.124504 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101648 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.140654 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.117678 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.068964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058556
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= 0.271765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183756 5.000244
2 0.271767 7.395153
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.729638955337088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1508 %
Double Excitation Contribution : 8.8492 %
||T1||/||T2|| : 3.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.780791 |
| 3 1 | 2 2 | 13 | | -0.519845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087697 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104087 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093353 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103838 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100585 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064432 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069817 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070626 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063531 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190946
Printed all double excitations greater than 0.059495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8179 %
Double Excitation Contribution : 8.1821 %
||T1||/||T2|| : 3.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.547717 |
| 3 1 | 2 2 | 13 | | 0.756032 |
| 3 1 | 4 2 | 15 | | 0.201391 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075518 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.080050 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067592 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082627 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093348 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.092724 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.093878 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.098448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191643
Printed all double excitations greater than 0.057209
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183759 5.000346
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.817646509277649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1551 %
Double Excitation Contribution : 8.8449 %
||T1||/||T2|| : 3.2103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.780811 |
| 3 1 | 2 2 | 13 | | -0.519854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087653 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104052 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093329 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.103819 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.100574 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064398 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069791 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070604 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063516 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190950
Printed all double excitations greater than 0.059481
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.330756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1658071440 4.5118419015
2 0.2635047704 7.1703295475
3 0.3307252957 8.9994930887
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.835598696741118
@@ 3 2 -7.737901070427241
@@ 3 3 -7.670680545111021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4593 %
Double Excitation Contribution (+/-): 0.0076 % / 1.5331 %
||T1||/||T2|| : 7.9941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.718013 |
| 3 1 | 2 2 | 13 | | -0.600845 |
| 3 1 | 3 2 | 14 | | 0.262391 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042045 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027543 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030352 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0171 %
Double Excitation Contribution (+/-): 0.0059 % / 1.9770 %
||T1||/||T2|| : 7.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.671327 |
| 3 1 | 2 2 | 13 | | 0.659010 |
| 3 1 | 4 2 | 15 | | 0.223857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036595 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045910 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039267 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049659 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045237 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032380 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040082 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032724 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038303 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1300 %
Double Excitation Contribution (+/-): 0.0062 % / 1.8638 %
||T1||/||T2|| : 7.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.324719 |
| 3 1 | 3 2 | 14 | | 0.922446 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027646 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048785 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054146 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046169 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.050863 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027350
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= 0.330725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165807 4.511842
2 0.263505 7.170330
3 0.330725 8.999493
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 -7.670680546096964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4593 %
Double Excitation Contribution (+/-): 0.0076 % / 1.5331 %
||T1||/||T2|| : 7.9941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.718013 |
| 3 1 | 2 2 | 13 | | -0.600845 |
| 3 1 | 3 2 | 14 | | 0.262391 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042045 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027543 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030352 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0171 %
Double Excitation Contribution (+/-): 0.0059 % / 1.9770 %
||T1||/||T2|| : 7.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.671327 |
| 3 1 | 2 2 | 13 | | 0.659010 |
| 3 1 | 4 2 | 15 | | 0.223857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036595 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045910 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039267 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049659 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045237 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032380 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040082 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032724 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038303 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1300 %
Double Excitation Contribution (+/-): 0.0062 % / 1.8638 %
||T1||/||T2|| : 7.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.324719 |
| 3 1 | 3 2 | 14 | | 0.922446 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027646 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048785 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054146 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046169 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.050863 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027350
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= 0.263505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165806 4.511802
2 0.263503 7.170277
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.737903000210502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4593 %
Double Excitation Contribution (+/-): 0.0076 % / 1.5331 %
||T1||/||T2|| : 7.9941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.718018 |
| 3 1 | 2 2 | 13 | | -0.600840 |
| 3 1 | 3 2 | 14 | | 0.262389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042046 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027542 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030351 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0171 %
Double Excitation Contribution (+/-): 0.0059 % / 1.9769 %
||T1||/||T2|| : 7.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.671322 |
| 3 1 | 2 2 | 13 | | 0.659014 |
| 3 1 | 4 2 | 15 | | 0.223858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036594 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045909 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039266 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.049659 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045236 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032380 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040082 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032724 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038303 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028163
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165804 4.511746
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.835602206764031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4593 %
Double Excitation Contribution (+/-): 0.0076 % / 1.5331 %
||T1||/||T2|| : 7.9941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.718018 |
| 3 1 | 2 2 | 13 | | -0.600840 |
| 3 1 | 3 2 | 14 | | 0.262389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034038 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042569 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036446 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043623 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042046 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025043 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030956 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027542 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030351 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024825
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.721733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3436855357 9.3521591582
2 0.5911141009 16.0850329126
3 0.7164320214 19.4951069958
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.657720305133605
@@ 4 2 -7.410291739852259
@@ 4 3 -7.284973819348316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2772 %
Double Excitation Contribution : 8.7228 %
||T1||/||T2|| : 3.2348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951460 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100350 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.121798 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108659 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.123360 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.118970 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.061748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.191078
Printed all double excitations greater than 0.059069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3840 %
Double Excitation Contribution : 97.6160 %
||T1||/||T2|| : 0.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.049325 |
| 4 1 | 2 2 | 6 | | -0.037259 |
| 4 1 | 3 2 | 7 | | -0.141341 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.317699 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.367262 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.235363 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.367262 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.371815 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.247977 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.235363 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.247977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8755
Printed all single excitations greater than 0.030881
Printed all double excitations greater than 0.197602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1007 %
Double Excitation Contribution : 92.8993 %
||T1||/||T2|| : 0.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.108259 |
| 4 1 | 3 2 | 7 | | 0.240014 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.485744 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.207853 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.207814 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.442794 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.236090 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.204525 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.236087 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.204526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8848
Printed all single excitations greater than 0.053294
Printed all double excitations greater than 0.192769
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= 0.716432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343686 9.352164
2 0.591121 16.085231
3 0.716439 19.495297
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.284966844413295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2772 %
Double Excitation Contribution : 8.7228 %
||T1||/||T2|| : 3.2349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951460 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100350 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.121799 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108659 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.123360 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.118970 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.061748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.191078
Printed all double excitations greater than 0.059069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3841 %
Double Excitation Contribution : 97.6159 %
||T1||/||T2|| : 0.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.049324 |
| 4 1 | 2 2 | 6 | | -0.037260 |
| 4 1 | 3 2 | 7 | | -0.141343 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.317696 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.367261 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.235362 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.367261 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.371818 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.247978 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.235362 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.247978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8755
Printed all single excitations greater than 0.030881
Printed all double excitations greater than 0.197602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1006 %
Double Excitation Contribution : 92.8994 %
||T1||/||T2|| : 0.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.108259 |
| 4 1 | 3 2 | 7 | | 0.240013 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.485746 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.207856 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.207817 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.442791 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.236089 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.204524 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.236086 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.204525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8848
Printed all single excitations greater than 0.053294
Printed all double excitations greater than 0.192769
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= 0.591121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343690 9.352278
2 0.591288 16.089761
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= 0.591288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343690 9.352278
2 0.591288 16.089755
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.410118212991893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2805 %
Double Excitation Contribution : 8.7195 %
||T1||/||T2|| : 3.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951478 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100319 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.121767 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108639 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.123341 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.118962 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.061751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.191082
Printed all double excitations greater than 0.059058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3854 %
Double Excitation Contribution : 97.6146 %
||T1||/||T2|| : 0.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.049305 |
| 4 1 | 2 2 | 6 | | -0.037285 |
| 4 1 | 3 2 | 7 | | -0.141387 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.317665 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.367234 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.235393 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.367234 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.371799 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.247998 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.235393 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.247998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8755
Printed all single excitations greater than 0.030889
Printed all double excitations greater than 0.197600
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343697 9.352478
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.657708590544956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2869 %
Double Excitation Contribution : 8.7131 %
||T1||/||T2|| : 3.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951512 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100251 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.121706 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108591 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.123303 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.118939 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.061749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059036
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.707202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3435826405 9.3493592382
2 0.5827056330 15.8562268607
3 0.7014231176 19.0866939473
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.657823200301180
@@ 4 2 -7.418700207796551
@@ 4 3 -7.299982723172413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9482 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0460 %
||T1||/||T2|| : 6.9093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050956 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062107 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054541 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.063132 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061459 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.031456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0127 % / 99.9873 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.319414 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.372841 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.244378 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.372841 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.388804 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.263389 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.244378 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.263389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8885
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8155 %
Double Excitation Contribution (+/-): 0.0072 % / 99.1773 %
||T1||/||T2|| : 0.0907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.066211 |
| 4 1 | 3 2 | 7 | | 0.058712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.512312 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.305950 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.307166 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.512312 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.305950 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.307166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.018061
Printed all double excitations greater than 0.199183
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= 0.701423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343582 9.349353
2 0.582714 15.856449
3 0.701431 19.086916
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.299974566286961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9482 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0460 %
||T1||/||T2|| : 6.9093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050956 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062107 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054541 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.063132 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061459 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.031456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0127 % / 99.9873 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.319414 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.372841 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.244378 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.372841 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.388804 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.263389 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.244378 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.263389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8885
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8155 %
Double Excitation Contribution (+/-): 0.0072 % / 99.1773 %
||T1||/||T2|| : 0.0907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.066211 |
| 4 1 | 3 2 | 7 | | 0.058712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.512312 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.305950 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.307166 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.512312 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.305950 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.307166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.018061
Printed all double excitations greater than 0.199183
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= 0.582714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343578 9.349229
2 0.582876 15.860866
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= 0.582876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343578 9.349230
2 0.582876 15.860861
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.418529922257473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9482 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0460 %
||T1||/||T2|| : 6.9093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050956 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062107 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054541 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.063132 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061459 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.031456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0127 % / 99.9873 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.319393 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.372818 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.244414 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.372818 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.388778 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.263407 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.244414 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.263407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8885
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= 0.343578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343585 9.349416
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.657821124185677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9503 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0440 %
||T1||/||T2|| : 6.9129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985138 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050903 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062059 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054506 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.063105 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061447 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.031459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028633
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9452117671
Total MP2 energy: -7.9905359204
Total CC2 energy: -7.9906467838
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1543001 | 4.19872 | 33864.952 | 96.36 |
| ^1A1 | 2 | 0.2501227 | 6.80619 | 54895.589 | 96.29 |
| ^1A1 | 3 | 0.2720602 | 7.40314 | 59710.318 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1363512 | 3.71031 | 29925.637 | 99.49 |
| ^3A1 | 2 | 0.2264652 | 6.16243 | 49703.371 | 99.30 |
| ^3A1 | 3 | 0.2712353 | 7.38069 | 59529.264 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1917631 | 5.21814 | 42087.125 | 95.65 |
| ^1B1 | 2 | 0.2777132 | 7.55696 | 60951.010 | 95.74 |
| ^1B1 | 3 | 0.3564264 | 9.69886 | 78226.558 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1705030 | 4.63962 | 37421.087 | 99.46 |
| ^3B1 | 2 | 0.2681078 | 7.29558 | 58842.856 | 99.00 |
| ^3B1 | 3 | 0.3369589 | 9.16912 | 73953.931 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1917631 | 5.21814 | 42087.125 | 95.65 |
| ^1B2 | 2 | 0.2777132 | 7.55696 | 60951.010 | 95.74 |
| ^1B2 | 3 | 0.3564264 | 9.69886 | 78226.558 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1705030 | 4.63962 | 37421.087 | 99.46 |
| ^3B2 | 2 | 0.2681078 | 7.29558 | 58842.856 | 99.00 |
| ^3B2 | 3 | 0.3369589 | 9.16912 | 73953.931 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3512050 | 9.55677 | 77080.584 | 95.64 |
| ^1A2 | 2 | 0.7142584 | 19.43596 | 156761.602 | 0.05 |
| ^1A2 | 3 | 0.7882958 | 21.45062 | 173010.927 | 80.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3516769 | 9.56962 | 77184.164 | 99.22 |
| ^3A2 | 2 | 0.7140649 | 19.43069 | 156719.126 | 0.00 |
| ^3A2 | 3 | 0.7887114 | 21.46193 | 173102.138 | 98.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8363467094
2 ^1A1 -7.7405240725
3 ^1A1 -7.7185865559
1 ^3A1 -7.8542955480
2 ^3A1 -7.7641815595
3 ^3A1 -7.7194114972
1 ^1B1 -7.7988837295
2 ^1B1 -7.7129335463
3 ^1B1 -7.6342203553
1 ^3B1 -7.8201437661
2 ^3B1 -7.7225390012
3 ^3B1 -7.6536878791
1 ^1B2 -7.7988837295
2 ^1B2 -7.7129335463
3 ^1B2 -7.6342203553
1 ^3B2 -7.8201437661
2 ^3B2 -7.7225390012
3 ^3B2 -7.6536878791
1 ^1A2 -7.6394417968
2 ^1A2 -7.2763883629
3 ^1A2 -7.2023509888
1 ^3A2 -7.6389698552
2 ^3A2 -7.2765819004
3 ^3A2 -7.2019354039
Total SCF energy: -7.9452117671
Total RSTAR energy: -7.9906467838
Total CCSD energy: -8.0012844740
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1463978 | 3.98369 | 32130.614 | 91.87 |
| ^1A1 | 2 | 0.2427315 | 6.60506 | 53273.405 | 92.12 |
| ^1A1 | 3 | 0.2669451 | 7.26395 | 58587.680 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1336706 | 3.63736 | 29337.301 | 98.81 |
| ^3A1 | 2 | 0.2231822 | 6.07310 | 48982.831 | 98.48 |
| ^3A1 | 3 | 0.2659426 | 7.23667 | 58367.662 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1839024 | 5.00424 | 40361.907 | 91.29 |
| ^1B1 | 2 | 0.2718614 | 7.39772 | 59666.672 | 91.94 |
| ^1B1 | 3 | 0.3475060 | 9.45612 | 76268.747 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1658512 | 4.51304 | 36400.138 | 98.49 |
| ^3B1 | 2 | 0.2635523 | 7.17162 | 57843.035 | 98.05 |
| ^3B1 | 3 | 0.3307556 | 9.00032 | 72592.462 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1839024 | 5.00424 | 40361.907 | 91.29 |
| ^1B2 | 2 | 0.2718614 | 7.39772 | 59666.672 | 91.94 |
| ^1B2 | 3 | 0.3475060 | 9.45612 | 76268.747 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1658512 | 4.51304 | 36400.138 | 98.49 |
| ^3B2 | 2 | 0.2635523 | 7.17162 | 57843.035 | 98.05 |
| ^3B2 | 3 | 0.3307556 | 9.00032 | 72592.462 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3437723 | 9.35452 | 75449.307 | 91.41 |
| ^1A2 | 2 | 0.5967540 | 16.23850 | 130972.371 | 2.55 |
| ^1A2 | 3 | 0.7217333 | 19.63936 | 158402.146 | 8.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3436151 | 9.35024 | 75414.786 | 97.98 |
| ^3A2 | 2 | 0.5885314 | 16.01475 | 129167.715 | 0.00 |
| ^3A2 | 3 | 0.7072017 | 19.24394 | 155212.834 | 0.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8548866254
2 ^1A1 -7.7585529765
3 ^1A1 -7.7343393576
1 ^3A1 -7.8676138919
2 ^3A1 -7.7781022718
3 ^3A1 -7.7353418343
1 ^1B1 -7.8173820931
2 ^1B1 -7.7294231085
3 ^1B1 -7.6537784916
1 ^3B1 -7.8354332422
2 ^3B1 -7.7377322107
3 ^3B1 -7.6705288766
1 ^1B2 -7.8173820931
2 ^1B2 -7.7294231085
3 ^1B2 -7.6537784916
1 ^3B2 -7.8354332422
2 ^3B2 -7.7377322107
3 ^3B2 -7.6705288766
1 ^1A2 -7.6575121318
2 ^1A2 -7.4045304384
3 ^1A2 -7.2795511851
1 ^3A2 -7.6576694217
2 ^3A2 -7.4127530548
3 ^3A2 -7.2940827587
Total SCF energy: -7.9452117671
Total RSTAR energy: -8.0012844740
Total CC3 energy: -8.0014058408
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1461434 | 3.97676 | 32074.774 | 91.70 |
| ^1A1 | 2 | 0.2426628 | 6.60319 | 53258.338 | 92.02 |
| ^1A1 | 3 | 0.2668513 | 7.26139 | 58567.094 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1336810 | 3.63765 | 29339.596 | 98.79 |
| ^3A1 | 2 | 0.2231905 | 6.07332 | 48984.654 | 98.46 |
| ^3A1 | 3 | 0.2658711 | 7.23472 | 58351.967 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1837593 | 5.00035 | 40330.511 | 91.16 |
| ^1B1 | 2 | 0.2717669 | 7.39515 | 59645.936 | 91.82 |
| ^1B1 | 3 | 0.3474440 | 9.45443 | 76255.143 | 91.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1658036 | 4.51175 | 36389.691 | 98.46 |
| ^3B1 | 2 | 0.2635028 | 7.17028 | 57832.188 | 98.02 |
| ^3B1 | 3 | 0.3307253 | 8.99949 | 72585.811 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1837593 | 5.00035 | 40330.511 | 91.16 |
| ^1B2 | 2 | 0.2717669 | 7.39515 | 59645.936 | 91.82 |
| ^1B2 | 3 | 0.3474440 | 9.45443 | 76255.143 | 91.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1658036 | 4.51175 | 36389.691 | 98.46 |
| ^3B2 | 2 | 0.2635028 | 7.17028 | 57832.188 | 98.02 |
| ^3B2 | 3 | 0.3307253 | 8.99949 | 72585.811 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3436973 | 9.35248 | 75432.827 | 91.29 |
| ^1A2 | 2 | 0.5912876 | 16.08975 | 129772.633 | 2.39 |
| ^1A2 | 3 | 0.7164390 | 19.49530 | 157240.183 | 7.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3435847 | 9.34942 | 75408.128 | 97.95 |
| ^3A2 | 2 | 0.5828759 | 15.86086 | 127926.476 | 0.00 |
| ^3A2 | 3 | 0.7014313 | 19.08692 | 153946.369 | 0.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8552624148
2 ^1A1 -7.7587429963
3 ^1A1 -7.7345545215
1 ^3A1 -7.8677248019
2 ^3A1 -7.7782153340
3 ^3A1 -7.7355347124
1 ^1B1 -7.8176465093
2 ^1B1 -7.7296389553
3 ^1B1 -7.6539618418
1 ^3B1 -7.8356022068
2 ^3B1 -7.7379030002
3 ^3B1 -7.6706805461
1 ^1B2 -7.8176465093
2 ^1B2 -7.7296389553
3 ^1B2 -7.6539618418
1 ^3B2 -7.8356022068
2 ^3B2 -7.7379030002
3 ^3B2 -7.6706805461
1 ^1A2 -7.6577085905
2 ^1A2 -7.4101182130
3 ^1A2 -7.2849668444
1 ^3A2 -7.6578211242
2 ^3A2 -7.4185299223
3 ^3A2 -7.2999745663
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 624.162 105.968
Date and time (Linux) : Wed Oct 9 17:25:49 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 25 seconds
Total wall time used in DALTON: 1 minute 46 seconds
Date and time (Linux) : Wed Oct 9 17:25:49 2019
Host name : nazare079.cluster
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