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BSE-PES/Data/diatomics/LIH/TZ/lih_lih-27.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 17:24:12 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
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 2.700
*******************************************************************
*********** 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 -0.33913075 Isotope 1
1 : 0.00000000 0.00000000 2.36086925 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 -0.3391307518
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.798967 0.000000 1.000000 0.000000
IC 1.798967 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 280927.40 MHz ( 9.370730 cm-1)
@ Nuclear repulsion energy : 1.111111111111 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 1.34347699 3.41477769 11.39047229
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 0.29 seconds
Total CPU time used in HERMIT: 0.32 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
-2.488072 -0.581097 -0.167384 -0.067446
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 17:24:12 2019
Host name : nazare064.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -7.94157346644 6.93D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.957764
@ MULPOP Li 0.63; H -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97908687419 1.47D-01 -3.75D-02 2 0 0 0
Virial theorem: -V/T = 1.985073
@ MULPOP Li 0.42; H -0.42;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98192627255 2.29D-02 -2.84D-03 2 0 0 0
Virial theorem: -V/T = 1.989619
@ MULPOP Li 0.33; H -0.33;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98203671075 3.19D-03 -1.10D-04 2 0 0 0
Virial theorem: -V/T = 1.989976
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 5 -7.98204028634 5.13D-04 -3.58D-06 2 0 0 0
Virial theorem: -V/T = 1.989945
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 6 -7.98204039646 1.22D-04 -1.10D-07 2 0 0 0
Virial theorem: -V/T = 1.989947
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 7 -7.98204040581 3.20D-05 -9.35D-09 2 0 0 0
Virial theorem: -V/T = 1.989949
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 8 -7.98204040644 1.99D-06 -6.24D-10 2 0 0 0
Virial theorem: -V/T = 1.989950
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 9 -7.98204040644 3.59D-07 -1.26D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.982040406436 3.59D-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 -2.43170347 -0.31005568 0.00189421 0.07099996 0.10515118
0.19705102 0.23116518 0.28587835 0.38847119 0.44009354
0.59855598 0.72686335 0.78177556 0.83797952 0.93600470
1.15442446 1.33607763 1.71105221 2.79716758 3.71924266
3.95825383 4.65124945
2 B1 0.03539555 0.12418924 0.23614725 0.37331064 0.72332114
0.75156306 0.75898949 0.95093566 1.40746346 3.75149596
4.45659424
3 B2 0.03539555 0.12418924 0.23614725 0.37331064 0.72332114
0.75156306 0.75898949 0.95093566 1.40746346 3.75149596
4.45659424
4 A2 0.23116518 0.72686335 0.78177556 3.71924266
E(LUMO) : 0.00189421 au (symmetry 1)
- E(HOMO) : -0.31005568 au (symmetry 1)
------------------------------------------
gap : 0.31194989 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.192 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.982040406436
@ Nuclear repulsion: 1.111111111111
@ Electronic energy: -9.093151517548
@ Final gradient norm: 0.000000359412
Date and time (Linux) : Wed Oct 9 17:24:12 2019
Host name : nazare064.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9939 -0.0089 0.0260 -0.0078 -0.0598 -0.0711 -0.0000
2 Li :s -0.0233 0.7435 -0.1892 0.0672 -0.9524 -0.6905 -0.0000
3 Li :s -0.0102 -0.1224 0.3892 -0.5085 -1.1765 -0.5246 0.0000
4 Li :s 0.0117 -0.2896 -1.0549 0.6845 2.9655 1.0017 -0.0000
5 Li :pz -0.1201 0.7356 0.3612 -0.1295 0.4957 0.2675 0.0000
6 Li :pz 0.0590 -0.3010 -0.0970 -1.2363 0.4407 -1.1653 0.0000
7 Li :pz 0.0468 -0.2701 0.3765 1.4620 -0.5038 0.3784 -0.0000
8 Li :dxx 0.0037 -0.0142 -0.0231 -0.0053 0.0630 0.0998 0.1211
9 Li :dyy 0.0037 -0.0142 -0.0231 -0.0053 0.0630 0.0998 -0.1211
10 Li :dzz -0.0062 0.0135 -0.0194 0.0492 0.1077 -0.0579 -0.0000
11 Li :dxx 0.0018 -0.0149 0.0721 0.0221 -0.2667 -0.3630 -0.5817
12 Li :dyy 0.0018 -0.0149 0.0721 0.0221 -0.2667 -0.3630 0.5817
13 Li :dzz 0.0017 -0.0074 0.0190 -0.2018 -0.3766 0.4449 0.0000
14 Li :fxxz 0.0033 -0.0068 0.0027 0.0318 -0.0133 0.0605 0.0234
15 Li :fyyz 0.0033 -0.0068 0.0027 0.0318 -0.0133 0.0605 -0.0234
16 Li :fzzz 0.0000 -0.0005 0.0006 0.0275 -0.0039 0.0504 0.0000
17 H :s -0.0014 0.7415 0.1148 -0.1492 -0.0315 0.2983 0.0000
18 H :s 0.0309 -0.0945 -0.0043 -0.0873 -0.0270 -0.1732 -0.0000
19 H :s 0.0076 0.0170 0.0608 0.4738 -0.1263 0.1239 -0.0000
21 H :pz -0.0094 -0.0101 -0.0027 0.0237 0.0520 -0.0662 0.0000
24 H :dzz -0.0005 0.0023 -0.0001 0.0029 -0.0019 0.0163 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0070 0.1322 -0.0488 0.1279 0.0000
2 Li :s 0.1120 -0.4180 0.2961 0.2217 0.0000
3 Li :s 3.1986 1.5879 3.6927 1.5187 -0.0000
4 Li :s -0.2440 -1.8123 0.5584 -0.3782 -0.0000
5 Li :pz -1.1187 1.2509 3.5337 0.1370 -0.0000
6 Li :pz 4.9465 -0.1750 0.0644 1.4512 0.0000
7 Li :pz -0.5396 -0.4342 -1.2933 -0.2603 0.0000
8 Li :dxx 0.0648 -0.1596 0.1181 -0.4011 -0.6114
9 Li :dyy 0.0648 -0.1596 0.1181 -0.4011 0.6114
10 Li :dzz -0.1450 -0.4540 0.0148 0.4256 -0.0000
11 Li :dxx -0.3260 0.5572 -0.5434 0.2579 0.3940
12 Li :dyy -0.3260 0.5572 -0.5434 0.2579 -0.3940
13 Li :dzz 1.3641 1.2366 0.9476 0.0792 -0.0000
14 Li :fxxz -0.0539 0.1168 0.2105 -0.0343 0.2747
15 Li :fyyz -0.0539 0.1168 0.2105 -0.0343 -0.2747
16 Li :fzzz -0.0322 0.0698 0.2084 -0.0545 -0.0000
17 H :s -0.5224 -0.2973 -0.3334 0.0157 -0.0000
18 H :s 0.7393 0.5216 0.8897 1.1523 0.0000
19 H :s -5.1623 -1.9353 -6.5604 -2.9899 0.0000
20 H :pz 0.0025 0.0116 -0.0325 -0.0250 0.0000
21 H :pz -0.0037 -0.1376 0.0414 0.2489 -0.0000
22 H :dxx -0.0238 -0.0131 -0.0404 -0.0505 -0.0034
23 H :dyy -0.0238 -0.0131 -0.0404 -0.0505 0.0034
24 H :dzz -0.0247 -0.0091 -0.0271 -0.0589 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3485 0.3132 0.3312 -3.6256 -0.1643 0.2561 -0.0000
2 Li :px -0.4572 1.5989 0.0074 4.0742 0.1882 -0.2146 0.0000
3 Li :px 0.9955 -1.2656 -0.1963 0.6263 0.0329 -0.0774 0.0000
4 Li :dxz 0.0195 0.0083 -0.2399 0.1032 -1.0117 1.0085 0.0000
5 Li :dxz -0.0946 -0.1823 1.1351 -0.0108 0.7298 -0.5703 -0.0000
6 Li :fxxx 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 -0.2041
7 Li :fxyy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 0.6124
8 Li :fxzz 0.0177 -0.0534 -0.0378 -0.2114 0.4632 0.5241 -0.0000
9 H :px 0.0007 0.0016 0.0084 -0.0038 0.0147 0.0200 -0.0000
10 H :px 0.0041 0.0147 0.0209 0.0023 -0.1799 -0.1132 -0.0000
11 H :dxz 0.0006 0.0006 -0.0100 0.0038 0.0056 0.0365 0.0000
Orbital 8 9 10
1 Li :px -5.8258 -1.7058 1.0597
2 Li :px 1.5701 1.0221 -0.5793
3 Li :px 2.6570 0.6260 -0.3976
4 Li :dxz 0.0585 -1.0657 0.3429
5 Li :dxz 0.0049 0.0523 -0.1955
6 Li :fxxx 0.4289 0.0773 -0.0377
7 Li :fxyy 0.4289 0.0773 -0.0377
8 Li :fxzz 0.4598 -0.6198 0.0492
9 H :px 0.0077 -0.1379 -0.3882
10 H :px -0.0947 1.9107 -0.0006
11 H :dxz 0.0055 -0.0074 0.9788
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3485 0.3132 0.3312 -3.6256 -0.1643 0.2561 -0.0000
2 Li :py -0.4572 1.5989 0.0074 4.0742 0.1882 -0.2146 0.0000
3 Li :py 0.9955 -1.2656 -0.1963 0.6263 0.0329 -0.0774 0.0000
4 Li :dyz 0.0195 0.0083 -0.2399 0.1032 -1.0117 1.0085 0.0000
5 Li :dyz -0.0946 -0.1823 1.1351 -0.0108 0.7298 -0.5703 -0.0000
6 Li :fxxy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 0.6124
7 Li :fyyy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 -0.2041
8 Li :fyzz 0.0177 -0.0534 -0.0378 -0.2114 0.4632 0.5241 -0.0000
9 H :py 0.0007 0.0016 0.0084 -0.0038 0.0147 0.0200 -0.0000
10 H :py 0.0041 0.0147 0.0209 0.0023 -0.1799 -0.1132 -0.0000
11 H :dyz 0.0006 0.0006 -0.0100 0.0038 0.0056 0.0365 0.0000
Orbital 8 9 10
1 Li :py -5.8258 -1.7058 1.0597
2 Li :py 1.5701 1.0221 -0.5793
3 Li :py 2.6570 0.6260 -0.3976
4 Li :dyz 0.0585 -1.0657 0.3429
5 Li :dyz 0.0049 0.0523 -0.1955
6 Li :fxxy 0.4289 0.0773 -0.0377
7 Li :fyyy 0.4289 0.0773 -0.0377
8 Li :fyzz 0.4598 -0.6198 0.0492
9 H :py 0.0077 -0.1379 -0.3882
10 H :py -0.0947 1.9107 -0.0006
11 H :dyz 0.0055 -0.0074 0.9788
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2422 -1.2229 -0.7912 -0.1230
2 Li :dxy 1.1634 0.7880 0.4530 0.0320
3 Li :fxyz -0.0469 0.5493 -0.8374 -0.1803
4 H :dxy 0.0023 -0.0069 0.0125 1.0237
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:24:12 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -8.0253127420529005
Iter. 1: Coupled cluster CC2 energy : -8.0253096955862357
Iter. 2: Coupled cluster CC2 energy : -8.0254355156289776
Iter. 3: Coupled cluster CC2 energy : -8.0254389986536374
Iter. 4: Coupled cluster CC2 energy : -8.0254360884399034
Iter. 5: Coupled cluster CC2 energy : -8.0254369024926397
Iter. 6: Coupled cluster CC2 energy : -8.0254369449171801
Iter. 7: Coupled cluster CC2 energy : -8.0254369188620789
Iter. 8: Coupled cluster CC2 energy : -8.0254369211199545
CC2 energy converged to within 0.10D-07 is -8.025436921120
Final 2-norm of the CC vector function: 3.39300338D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9820404064
Total MP2 energy: -8.0253127421
Total CC2 energy: -8.0254369211
+--------------------------------------------+
! 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 0.1484225575 4.0387832369
2 0.2448246024 6.6620163207
3 0.2646360468 7.2011131449
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.877014363644616
@@ 1 2 -7.780612318694411
@@ 1 3 -7.760800874333515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0683 %
Double Excitation Contribution : 3.9317 %
||T1||/||T2|| : 4.9431
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 | | 0.903260 |
| 1 1 | 2 2 | 24 | | -0.203871 |
| 1 1 | 3 2 | 25 | | 0.296186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.083692 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.104025 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.075991 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.055037 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.067066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4422 %
Double Excitation Contribution : 3.5578 %
||T1||/||T2|| : 5.2064
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 | | 0.883430 |
| 1 1 | 3 2 | 25 | | 0.409558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.055187 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.092395 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.063128 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.054798 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.065896 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8690 %
Double Excitation Contribution : 4.1310 %
||T1||/||T2|| : 4.8174
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 | | -0.366595 |
| 1 1 | 2 2 | 24 | | -0.348407 |
| 1 1 | 3 2 | 25 | | 0.820413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.042530 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.090054 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.082179 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.069139 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.057908 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.065623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040650
--------------------------
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 0.1302219855 3.5435204805
2 0.2203375325 5.9956892537
3 0.2629366959 7.1548714538
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.895214935603549
@@ 1 2 -7.805099388584852
@@ 1 3 -7.762500225266807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4800 %
Double Excitation Contribution (+/-): 0.0058 % / 0.5143 %
||T1||/||T2|| : 13.8313
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 | | 0.858791 |
| 1 1 | 2 2 | 24 | | -0.357270 |
| 1 1 | 3 2 | 25 | | 0.227697 |
| 1 1 | 4 2 | 26 | | 0.224175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.028233 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.030334 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.023730 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3243 %
Double Excitation Contribution (+/-): 0.0024 % / 0.6734 %
||T1||/||T2|| : 12.1237
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 | | 0.277937 |
| 1 1 | 2 2 | 24 | | 0.789082 |
| 1 1 | 3 2 | 25 | | 0.441504 |
| 1 1 | 6 2 | 28 | | 0.221506 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045985 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.017056 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.018259 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.020360 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.023084 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.027903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9734 %
Double Excitation Contribution (+/-): 0.0041 % / 1.0224 %
||T1||/||T2|| : 9.8189
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 | | -0.404199 |
| 1 1 | 2 2 | 24 | | -0.281189 |
| 1 1 | 3 2 | 25 | | 0.816455 |
| 1 1 | 4 2 | 26 | | 0.234609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043729 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.029896 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.026135 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.020481 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.042405 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.033254 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.025703 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
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 0.1846972548 5.0258679634
2 0.2700056737 7.3472281247
3 0.3486410980 9.4870068692
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.840739666299656
@@ 2 2 -7.755431247464789
@@ 2 3 -7.676795823114658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4516 %
Double Excitation Contribution : 4.5484 %
||T1||/||T2|| : 4.5810
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 | | 0.828675 |
| 2 1 | 2 2 | 13 | | 0.491181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.082262 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.090197 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075624 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.056828 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.065777 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.050245 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044636 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.052699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6547 %
Double Excitation Contribution : 4.3453 %
||T1||/||T2|| : 4.6918
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 | | -0.510918 |
| 2 1 | 2 2 | 13 | | 0.808082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050635 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.069187 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.044534 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072399 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078713 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073615 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.051616 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1930 %
Double Excitation Contribution : 3.8070 %
||T1||/||T2|| : 5.0267
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 | | 0.966996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.063173 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084475 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.068007 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.076491 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042481 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.070573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196156
Printed all double excitations greater than 0.039023
*******************************************************************************
--------------------------
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 0.1666136055 4.5337868333
2 0.2620477570 7.1306821973
3 0.3262266231 8.8770779816
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.858823315641726
@@ 2 2 -7.763389164113723
@@ 2 3 -7.699210297987854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4255 %
Double Excitation Contribution (+/-): 0.0042 % / 0.5702 %
||T1||/||T2|| : 13.1555
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 | | 0.751863 |
| 2 1 | 2 2 | 13 | | 0.568494 |
| 2 1 | 3 2 | 14 | | 0.278318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.025629 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.032287 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.024724 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023044 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.026800 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016145 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0101 %
Double Excitation Contribution (+/-): 0.0035 % / 0.9864 %
||T1||/||T2|| : 10.0012
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 | | -0.642194 |
| 2 1 | 2 2 | 13 | | 0.695202 |
| 2 1 | 3 2 | 14 | | 0.220505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032586 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040488 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029219 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027742 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027480 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027446 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032814 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.023100 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020899 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.023505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2594 %
Double Excitation Contribution (+/-): 0.0038 % / 0.7368 %
||T1||/||T2|| : 11.5771
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 | | -0.349962 |
| 2 1 | 3 2 | 14 | | 0.917971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021447 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019245 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.033879 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036165 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029012 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.021084 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017211
*******************************************************************************
--------------------------
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 0.1846972548 5.0258679634
2 0.2700056737 7.3472281247
3 0.3486410980 9.4870068692
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.840739666299656
@@ 3 2 -7.755431247464791
@@ 3 3 -7.676795823114658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4516 %
Double Excitation Contribution : 4.5484 %
||T1||/||T2|| : 4.5810
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 | | 0.828675 |
| 3 1 | 2 2 | 13 | | 0.491181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.082262 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.090197 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075624 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.056828 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.065777 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.050245 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044636 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.052699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6547 %
Double Excitation Contribution : 4.3453 %
||T1||/||T2|| : 4.6918
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 | | -0.510918 |
| 3 1 | 2 2 | 13 | | 0.808082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050635 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.069187 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.044534 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072399 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078713 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073615 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.051616 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1930 %
Double Excitation Contribution : 3.8070 %
||T1||/||T2|| : 5.0267
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 | | 0.966996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.063173 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084475 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.068007 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.076491 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042481 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.070573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196156
Printed all double excitations greater than 0.039023
*******************************************************************************
--------------------------
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 0.1666136055 4.5337868333
2 0.2620477570 7.1306821973
3 0.3262266231 8.8770779816
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.858823315641726
@@ 3 2 -7.763389164113724
@@ 3 3 -7.699210297987854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4255 %
Double Excitation Contribution (+/-): 0.0042 % / 0.5702 %
||T1||/||T2|| : 13.1555
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 | | 0.751863 |
| 3 1 | 2 2 | 13 | | 0.568494 |
| 3 1 | 3 2 | 14 | | 0.278318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.025629 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.032287 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.024724 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023044 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.026800 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016145 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0101 %
Double Excitation Contribution (+/-): 0.0035 % / 0.9864 %
||T1||/||T2|| : 10.0012
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 | | -0.642194 |
| 3 1 | 2 2 | 13 | | 0.695202 |
| 3 1 | 3 2 | 14 | | 0.220505 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032586 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040488 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029219 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027742 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027480 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027446 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032814 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.023100 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020899 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.023505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2594 %
Double Excitation Contribution (+/-): 0.0038 % / 0.7368 %
||T1||/||T2|| : 11.5771
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 | | -0.349962 |
| 3 1 | 3 2 | 14 | | 0.917971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021447 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019245 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.033879 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036165 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029012 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.021084 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017211
*******************************************************************************
--------------------------
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.263
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3436118976 9.3501553645
2 0.6911371512 18.8067985642
3 0.7762828639 21.1237312652
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.681825023527189
@@ 4 2 -7.334299769877052
@@ 4 3 -7.249154057220428
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 : 95.5246 %
Double Excitation Contribution : 4.4754 %
||T1||/||T2|| : 4.6200
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 | | 0.974188 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.086366 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.095296 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.088635 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.062484 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.073816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.195473
Printed all double excitations greater than 0.042310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0656 %
Double Excitation Contribution : 99.9344 %
||T1||/||T2|| : 0.0256
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 | | 0.025175 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005121
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5633 %
Double Excitation Contribution : 74.4367 %
||T1||/||T2|| : 0.5860
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 | | 0.366804 |
| 4 1 | 3 2 | 7 | | 0.341215 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.600680 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.600665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.101120
Printed all double excitations greater than 0.172553
*******************************************************************************
--------------------------
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 0.3442127875 9.3665064119
2 0.6909024691 18.8004125373
3 0.7788869482 21.1945920046
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.681224133574709
@@ 4 2 -7.334534452055032
@@ 4 3 -7.246549972883261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2086 %
Double Excitation Contribution (+/-): 0.0034 % / 0.7880 %
||T1||/||T2|| : 11.1965
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 | | 0.991935 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.036567 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.043191 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.035894 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.030725 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.037039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8004 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 : 21.1946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5035 %
Double Excitation Contribution (+/-): 0.0009 % / 75.4956 %
||T1||/||T2|| : 0.5697
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 | | 0.346913 |
| 4 1 | 3 2 | 7 | | 0.351909 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.613636 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.613630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.099002
Printed all double excitations greater than 0.173777
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 : -8.0254369211199545
Iter. 1: Coupled cluster CCSD energy : -8.0328623161843957
Iter. 2: Coupled cluster CCSD energy : -8.0358673621126879
Iter. 3: Coupled cluster CCSD energy : -8.0358988861031495
Iter. 4: Coupled cluster CCSD energy : -8.0359022820252282
Iter. 5: Coupled cluster CCSD energy : -8.0359141697948591
Iter. 6: Coupled cluster CCSD energy : -8.0359187541584891
Iter. 7: Coupled cluster CCSD energy : -8.0359195114728852
Iter. 8: Coupled cluster CCSD energy : -8.0359195510618679
Iter. 9: Coupled cluster CCSD energy : -8.0359194588141918
Iter. 10: Coupled cluster CCSD energy : -8.0359194138012953
Iter. 11: Coupled cluster CCSD energy : -8.0359194038928319
CCSD energy converged to within 0.10D-07 is -8.035919403893
Final 2-norm of the CC vector function: 7.31262938D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9820404064
Total RSTAR energy: -8.0254369211
Total CCSD energy: -8.0359194039
+--------------------------------------------+
! 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 0.1400970017 3.8122333408
2 0.2372698232 6.4564403209
3 0.2591096658 7.0507326692
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.895822402159238
@@ 1 2 -7.798649580679012
@@ 1 3 -7.776809738069491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2868 %
Double Excitation Contribution : 8.7132 %
||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 | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.875285 |
| 1 1 | 2 2 | 24 | | -0.210254 |
| 1 1 | 3 2 | 25 | | 0.292753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.098183 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.139993 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.119927 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.094937 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0899 %
Double Excitation Contribution : 7.9101 %
||T1||/||T2|| : 3.4121
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 | | 0.853303 |
| 1 1 | 3 2 | 25 | | 0.416936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.079276 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117103 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.069545 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090449 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.110325 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.107225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191927
Printed all double excitations greater than 0.056250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1289 %
Double Excitation Contribution : 7.8711 %
||T1||/||T2|| : 3.4212
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 | | -0.374924 |
| 1 1 | 2 2 | 24 | | -0.351795 |
| 1 1 | 3 2 | 25 | | 0.791404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.095401 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.104290 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.056909 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.097269 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.086786 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.110480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191968
Printed all double excitations greater than 0.056111
--------------------------
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 0.1271306653 3.4594013779
2 0.2172124584 5.9106516594
3 0.2574748999 7.0062484250
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.908788738610705
@@ 1 2 -7.818706945539722
@@ 1 3 -7.778444504015846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7417 %
Double Excitation Contribution (+/-): 0.0080 % / 1.2503 %
||T1||/||T2|| : 8.8585
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 | | 0.864670 |
| 1 1 | 2 2 | 24 | | -0.335694 |
| 1 1 | 3 2 | 25 | | 0.244915 |
| 1 1 | 4 2 | 26 | | 0.209617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.038835 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.042644 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039431 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4834 %
Double Excitation Contribution (+/-): 0.0026 % / 1.5140 %
||T1||/||T2|| : 8.0583
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 | | 0.225160 |
| 1 1 | 2 2 | 24 | | 0.801824 |
| 1 1 | 3 2 | 25 | | 0.444817 |
| 1 1 | 6 2 | 28 | | 0.217038 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.058447 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024878 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034326 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.033115 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046640 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.028425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9099 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0850 %
||T1||/||T2|| : 6.8443
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 | | -0.408859 |
| 1 1 | 2 2 | 24 | | -0.301547 |
| 1 1 | 3 2 | 25 | | 0.805311 |
| 1 1 | 4 2 | 26 | | 0.218643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.047393 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041097 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.034757 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.029032 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031393 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.054493 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.048831 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.042850 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.054514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028914
*******************************************************************************
--------------------------
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 0.1765939422 4.8053656093
2 0.2637459502 7.1768923848
3 0.3398368153 9.2474301510
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.859325461732060
@@ 2 2 -7.772173453688053
@@ 2 3 -7.696082588550819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8594 %
Double Excitation Contribution : 9.1406 %
||T1||/||T2|| : 3.1528
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 | | 0.797350 |
| 2 1 | 2 2 | 13 | | 0.493247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.094998 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112176 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.101843 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090166 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111606 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065171 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069830 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073515 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190640
Printed all double excitations greater than 0.060467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5879 %
Double Excitation Contribution : 8.4121 %
||T1||/||T2|| : 3.2996
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 | | -0.521586 |
| 2 1 | 2 2 | 13 | | 0.775346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075807 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.064902 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068514 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.090306 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102081 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102296 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082114 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191403
Printed all double excitations greater than 0.058007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3839 %
Double Excitation Contribution : 8.6161 %
||T1||/||T2|| : 3.2567
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 | | 0.938957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.095369 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.129464 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109144 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121200 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191190
Printed all double excitations greater than 0.058706
*******************************************************************************
--------------------------
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 0.1613423326 4.3903482016
2 0.2570464500 6.9945897115
3 0.3202017771 8.7131335822
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.874577071296669
@@ 2 2 -7.778872953866705
@@ 2 3 -7.715717626762494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3577 %
Double Excitation Contribution (+/-): 0.0061 % / 1.6362 %
||T1||/||T2|| : 7.7390
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 | | 0.751286 |
| 2 1 | 2 2 | 13 | | 0.566891 |
| 2 1 | 3 2 | 14 | | 0.266216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038246 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047228 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040968 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038777 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048240 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026024 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031173 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029080 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9774 %
Double Excitation Contribution (+/-): 0.0046 % / 2.0180 %
||T1||/||T2|| : 6.9600
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 | | -0.633372 |
| 2 1 | 2 2 | 13 | | 0.699766 |
| 2 1 | 3 2 | 14 | | 0.205200 |
| 2 1 | 4 2 | 15 | | -0.202159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036362 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045924 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038622 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.039989 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045854 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037041 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045164 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.037889 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035060 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1372 %
Double Excitation Contribution (+/-): 0.0045 % / 1.8584 %
||T1||/||T2|| : 7.2582
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 | | -0.320837 |
| 2 1 | 3 2 | 14 | | 0.922707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028298 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051169 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056225 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047603 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040468 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027297
*******************************************************************************
--------------------------
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 0.1765939422 4.8053656093
2 0.2637459502 7.1768923848
3 0.3398368153 9.2474301510
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.859325461732059
@@ 3 2 -7.772173453688054
@@ 3 3 -7.696082588550818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8594 %
Double Excitation Contribution : 9.1406 %
||T1||/||T2|| : 3.1528
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 | | 0.797350 |
| 3 1 | 2 2 | 13 | | 0.493247 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.094998 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112176 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.101843 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090166 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111606 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065171 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069830 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073515 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190640
Printed all double excitations greater than 0.060467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5879 %
Double Excitation Contribution : 8.4121 %
||T1||/||T2|| : 3.2996
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 | | -0.521586 |
| 3 1 | 2 2 | 13 | | 0.775346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075807 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.064902 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068514 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.090306 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102081 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102296 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082114 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191403
Printed all double excitations greater than 0.058007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3839 %
Double Excitation Contribution : 8.6161 %
||T1||/||T2|| : 3.2567
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 | | 0.938957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.095369 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.129464 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109144 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121200 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191190
Printed all double excitations greater than 0.058706
*******************************************************************************
--------------------------
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 0.1613423326 4.3903482016
2 0.2570464500 6.9945897115
3 0.3202017771 8.7131335822
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.874577071296668
@@ 3 2 -7.778872953866706
@@ 3 3 -7.715717626762494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3577 %
Double Excitation Contribution (+/-): 0.0061 % / 1.6362 %
||T1||/||T2|| : 7.7390
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 | | 0.751286 |
| 3 1 | 2 2 | 13 | | 0.566891 |
| 3 1 | 3 2 | 14 | | 0.266216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038246 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047228 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040968 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038777 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048240 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026024 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031173 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029080 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9774 %
Double Excitation Contribution (+/-): 0.0046 % / 2.0180 %
||T1||/||T2|| : 6.9600
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 | | -0.633372 |
| 3 1 | 2 2 | 13 | | 0.699766 |
| 3 1 | 3 2 | 14 | | 0.205200 |
| 3 1 | 4 2 | 15 | | -0.202159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036362 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045924 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038622 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.039989 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045854 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037041 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045164 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.037889 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035060 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1372 %
Double Excitation Contribution (+/-): 0.0045 % / 1.8584 %
||T1||/||T2|| : 7.2582
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 | | -0.320837 |
| 3 1 | 3 2 | 14 | | 0.922707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028298 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051169 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056225 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047603 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040468 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027297
*******************************************************************************
--------------------------
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 0.3360963868 9.1456479115
2 0.5836589748 15.8821686107
3 0.7047649036 19.1776285705
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.699823017139168
@@ 4 2 -7.452260429097546
@@ 4 3 -7.331154500256705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1399 %
Double Excitation Contribution : 8.8601 %
||T1||/||T2|| : 3.2073
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 | | 0.951202 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.106949 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.128320 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.116588 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104290 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.190934
Printed all double excitations greater than 0.059532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7217 %
Double Excitation Contribution : 98.2783 %
||T1||/||T2|| : 0.1324
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 | | -0.038285 |
| 4 1 | 3 2 | 7 | | -0.123788 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.366817 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.372260 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.273407 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.372259 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.322753 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.249568 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.273406 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.249568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8982
Printed all single excitations greater than 0.026243
Printed all double excitations greater than 0.198271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1115 %
Double Excitation Contribution : 94.8885 %
||T1||/||T2|| : 0.2321
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 | | 0.076399 |
| 4 1 | 3 2 | 7 | | 0.210203 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.509395 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.483733 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.280832 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.280835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8374
Printed all single excitations greater than 0.045217
Printed all double excitations greater than 0.194821
*******************************************************************************
--------------------------
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 0.3359256146 9.1410009643
2 0.5758798832 15.6704887608
3 0.6879303266 18.7195364267
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.699993789312944
@@ 4 2 -7.460039520683961
@@ 4 3 -7.347989077296468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9007 %
Double Excitation Contribution (+/-): 0.0040 % / 2.0952 %
||T1||/||T2|| : 6.8291
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 | | 0.985415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054311 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065471 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.058554 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053416 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.066898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197890
Printed all double excitations greater than 0.028978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0090 % / 99.9910 %
||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 | -0.368988 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377108 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.284784 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377108 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.337035 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.266419 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.284784 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.266419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6860 %
Double Excitation Contribution (+/-): 0.0053 % / 99.3087 %
||T1||/||T2|| : 0.0831
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 | | -0.018629 |
| 4 1 | 2 2 | 6 | | 0.057927 |
| 4 1 | 3 2 | 7 | | 0.056173 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.515618 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.348031 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.254494 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.515618 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.348031 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.254494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.016565
Printed all double excitations greater than 0.199313
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 : -8.0359194038928319
Iter. 1: Coupled cluster CC3 energy : -8.0359934526620656
Iter. 2: Coupled cluster CC3 energy : -8.0360070946705306
Iter. 3: Coupled cluster CC3 energy : -8.0360121945383529
Iter. 4: Coupled cluster CC3 energy : -8.0360134239719461
Iter. 5: Coupled cluster CC3 energy : -8.0360133663376860
Iter. 6: Coupled cluster CC3 energy : -8.0360132568509783
Iter. 7: Coupled cluster CC3 energy : -8.0360132700607299
Iter. 8: Coupled cluster CC3 energy : -8.0360132841733964
Iter. 9: Coupled cluster CC3 energy : -8.0360132857508209
CC3 energy converged to within 0.10D-07 is -8.036013285751
Final 2-norm of the CC vector function: 1.18216023D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9820404064
Total RSTAR energy: -8.0359194039
Total CC3 energy: -8.0360132858
+--------------------------------------------+
! 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= 0.259110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1398483176 3.8054663010
2 0.2372507776 6.4559220625
3 0.2590178976 7.0482355283
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.896164968163740
@@ 1 2 -7.798762508184192
@@ 1 3 -7.776995388172763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1338 %
Double Excitation Contribution : 8.8662 %
||T1||/||T2|| : 3.2061
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 | | 0.874157 |
| 1 1 | 2 2 | 24 | | -0.210680 |
| 1 1 | 3 2 | 25 | | 0.293044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.099302 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.141380 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.121019 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.095650 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0218 %
Double Excitation Contribution : 7.9782 %
||T1||/||T2|| : 3.3962
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 | | 0.852851 |
| 1 1 | 3 2 | 25 | | 0.416992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.079953 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117779 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.069629 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090968 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.110774 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.107526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191856
Printed all double excitations greater than 0.056491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0239 %
Double Excitation Contribution : 7.9761 %
||T1||/||T2|| : 3.3967
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 | | -0.375994 |
| 1 1 | 2 2 | 24 | | -0.350517 |
| 1 1 | 3 2 | 25 | | 0.790781 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.096305 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105330 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.057374 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.098144 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.087297 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.111045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191858
Printed all double excitations greater than 0.056484
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= 0.259018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139848 3.805466
2 0.237251 6.455922
3 0.259018 7.048236
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 -7.776995385797149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1338 %
Double Excitation Contribution : 8.8662 %
||T1||/||T2|| : 3.2061
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 | | 0.874157 |
| 1 1 | 2 2 | 24 | | -0.210680 |
| 1 1 | 3 2 | 25 | | 0.293044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.099302 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.141380 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.121019 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.095650 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0218 %
Double Excitation Contribution : 7.9782 %
||T1||/||T2|| : 3.3962
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 | | 0.852851 |
| 1 1 | 3 2 | 25 | | 0.416992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.079953 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117779 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.069629 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090968 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.110774 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.107526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191856
Printed all double excitations greater than 0.056491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0239 %
Double Excitation Contribution : 7.9761 %
||T1||/||T2|| : 3.3967
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 | | -0.375994 |
| 1 1 | 2 2 | 24 | | -0.350517 |
| 1 1 | 3 2 | 25 | | 0.790781 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.096305 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105330 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.057374 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.098144 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.087297 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.111045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191858
Printed all double excitations greater than 0.056484
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= 0.237251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139849 3.805496
2 0.237251 6.455925
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 -7.798762391532084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1338 %
Double Excitation Contribution : 8.8662 %
||T1||/||T2|| : 3.2061
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 | | 0.874157 |
| 1 1 | 2 2 | 24 | | -0.210679 |
| 1 1 | 3 2 | 25 | | 0.293044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.099302 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.141380 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.121019 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.095650 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0218 %
Double Excitation Contribution : 7.9782 %
||T1||/||T2|| : 3.3962
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 | | 0.852851 |
| 1 1 | 3 2 | 25 | | 0.416991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.079953 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117779 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.069629 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090968 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.110774 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.107526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191856
Printed all double excitations greater than 0.056491
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139854 3.805623
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.896159208157197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1338 %
Double Excitation Contribution : 8.8662 %
||T1||/||T2|| : 3.2061
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 | | 0.874157 |
| 1 1 | 2 2 | 24 | | -0.210679 |
| 1 1 | 3 2 | 25 | | 0.293044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.099302 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.141380 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.121019 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.095650 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059552
--------------------------
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= 0.257475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1271126922 3.4589123047
2 0.2172362582 5.9112992863
3 0.2574224225 7.0048204420
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.908900593578386
@@ 1 2 -7.818777027546018
@@ 1 3 -7.778590863285664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7228 %
Double Excitation Contribution (+/-): 0.0084 % / 1.2687 %
||T1||/||T2|| : 8.7919
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 | | 0.864588 |
| 1 1 | 2 2 | 24 | | -0.335358 |
| 1 1 | 3 2 | 25 | | 0.245541 |
| 1 1 | 4 2 | 26 | | 0.209288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039171 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.043036 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039636 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4654 %
Double Excitation Contribution (+/-): 0.0028 % / 1.5317 %
||T1||/||T2|| : 8.0103
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 | | 0.224026 |
| 1 1 | 2 2 | 24 | | 0.801877 |
| 1 1 | 3 2 | 25 | | 0.444987 |
| 1 1 | 6 2 | 28 | | 0.217039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.058949 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.025133 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024781 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034516 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.033261 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046779 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.028583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8810 %
Double Excitation Contribution (+/-): 0.0054 % / 2.1136 %
||T1||/||T2|| : 6.7964
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 | | -0.409324 |
| 1 1 | 2 2 | 24 | | -0.302113 |
| 1 1 | 3 2 | 25 | | 0.804942 |
| 1 1 | 4 2 | 26 | | 0.217620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.047774 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041704 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.034944 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.029224 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031491 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.054926 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.049219 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.043120 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.054782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029114
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= 0.257422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127113 3.458912
2 0.217236 5.911299
3 0.257422 7.004820
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 -7.778590864535466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7228 %
Double Excitation Contribution (+/-): 0.0084 % / 1.2687 %
||T1||/||T2|| : 8.7919
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 | | 0.864588 |
| 1 1 | 2 2 | 24 | | -0.335358 |
| 1 1 | 3 2 | 25 | | 0.245541 |
| 1 1 | 4 2 | 26 | | 0.209288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039171 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.043036 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039636 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4654 %
Double Excitation Contribution (+/-): 0.0028 % / 1.5317 %
||T1||/||T2|| : 8.0103
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 | | 0.224025 |
| 1 1 | 2 2 | 24 | | 0.801877 |
| 1 1 | 3 2 | 25 | | 0.444987 |
| 1 1 | 6 2 | 28 | | 0.217039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.058949 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.025133 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024781 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034516 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.033261 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046779 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.028583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8810 %
Double Excitation Contribution (+/-): 0.0054 % / 2.1136 %
||T1||/||T2|| : 6.7964
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 | | -0.409324 |
| 1 1 | 2 2 | 24 | | -0.302113 |
| 1 1 | 3 2 | 25 | | 0.804942 |
| 1 1 | 4 2 | 26 | | 0.217620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.047774 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041704 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.034944 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.029224 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031491 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.054926 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.049219 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.043120 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.054782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029114
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= 0.217236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127112 3.458887
2 0.217235 5.911278
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 -7.818777816759400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7228 %
Double Excitation Contribution (+/-): 0.0084 % / 1.2687 %
||T1||/||T2|| : 8.7919
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 | | 0.864588 |
| 1 1 | 2 2 | 24 | | -0.335356 |
| 1 1 | 3 2 | 25 | | 0.245542 |
| 1 1 | 4 2 | 26 | | 0.209288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039171 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.043036 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039636 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4655 %
Double Excitation Contribution (+/-): 0.0028 % / 1.5317 %
||T1||/||T2|| : 8.0104
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 | | 0.224023 |
| 1 1 | 2 2 | 24 | | 0.801878 |
| 1 1 | 3 2 | 25 | | 0.444987 |
| 1 1 | 6 2 | 28 | | 0.217039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.058949 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.025133 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024781 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034516 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.033261 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046779 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.028583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024775
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127110 3.458833
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.908903510126082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7228 %
Double Excitation Contribution (+/-): 0.0084 % / 1.2687 %
||T1||/||T2|| : 8.7919
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 | | 0.864588 |
| 1 1 | 2 2 | 24 | | -0.335356 |
| 1 1 | 3 2 | 25 | | 0.245542 |
| 1 1 | 4 2 | 26 | | 0.209288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039171 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.043036 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039636 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022602
*******************************************************************************
--------------------------
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= 0.339837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1764721293 4.8020509125
2 0.2636658785 7.1747135240
3 0.3398076915 9.2466376514
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.859541156460998
@@ 2 2 -7.772347407212704
@@ 2 3 -7.696205594231269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7480 %
Double Excitation Contribution : 9.2520 %
||T1||/||T2|| : 3.1318
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 | | 0.796323 |
| 2 1 | 2 2 | 13 | | 0.493686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095898 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112879 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102452 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090531 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111955 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066000 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070526 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074164 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190523
Printed all double excitations greater than 0.060834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4890 %
Double Excitation Contribution : 8.5110 %
||T1||/||T2|| : 3.2787
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 | | -0.522317 |
| 2 1 | 2 2 | 13 | | 0.774190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076339 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065273 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068833 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091261 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102757 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102970 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082473 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2959 %
Double Excitation Contribution : 8.7041 %
||T1||/||T2|| : 3.2387
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 | | 0.938542 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.096289 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130319 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109826 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121726 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191098
Printed all double excitations greater than 0.059005
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= 0.339808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176472 4.802051
2 0.263666 7.174714
3 0.339808 9.246638
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 -7.696205593728008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7480 %
Double Excitation Contribution : 9.2520 %
||T1||/||T2|| : 3.1318
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 | | 0.796323 |
| 2 1 | 2 2 | 13 | | 0.493686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095898 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112879 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102452 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090531 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111955 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066000 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070526 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074164 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190523
Printed all double excitations greater than 0.060834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4890 %
Double Excitation Contribution : 8.5110 %
||T1||/||T2|| : 3.2787
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 | | -0.522317 |
| 2 1 | 2 2 | 13 | | 0.774190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076339 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065273 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068833 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091261 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102757 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102970 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082473 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2959 %
Double Excitation Contribution : 8.7041 %
||T1||/||T2|| : 3.2387
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 | | 0.938542 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.096289 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130319 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109826 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121726 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191098
Printed all double excitations greater than 0.059005
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= 0.263666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176475 4.802125
2 0.263668 7.174769
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 -7.772345366727071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7480 %
Double Excitation Contribution : 9.2520 %
||T1||/||T2|| : 3.1318
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 | | 0.796331 |
| 2 1 | 2 2 | 13 | | 0.493673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095899 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112880 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102453 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090533 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111956 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065998 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070524 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074162 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190523
Printed all double excitations greater than 0.060834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4890 %
Double Excitation Contribution : 8.5110 %
||T1||/||T2|| : 3.2786
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 | | -0.522304 |
| 2 1 | 2 2 | 13 | | 0.774198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076337 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065272 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068832 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091263 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102758 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102971 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082474 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058347
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176478 4.802207
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.859535414364337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7480 %
Double Excitation Contribution : 9.2520 %
||T1||/||T2|| : 3.1318
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 | | 0.796331 |
| 2 1 | 2 2 | 13 | | 0.493673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095899 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112880 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102453 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090533 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111956 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065998 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070524 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074162 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190523
Printed all double excitations greater than 0.060834
*******************************************************************************
--------------------------
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= 0.320202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1612952664 4.3890674653
2 0.2570125784 6.9936680185
3 0.3201821656 8.7125999264
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.874718019348241
@@ 2 2 -7.779000707320229
@@ 2 3 -7.715831120109875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3354 %
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
||T1||/||T2|| : 7.6860
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 | | 0.750921 |
| 2 1 | 2 2 | 13 | | 0.567160 |
| 2 1 | 3 2 | 14 | | 0.266050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041266 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031496 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0424 %
||T1||/||T2|| : 6.9172
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 | | -0.633647 |
| 2 1 | 2 2 | 13 | | 0.699436 |
| 2 1 | 3 2 | 14 | | 0.204694 |
| 2 1 | 4 2 | 15 | | -0.202369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036727 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038874 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1119 %
Double Excitation Contribution (+/-): 0.0048 % / 1.8833 %
||T1||/||T2|| : 7.2086
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 | | -0.320092 |
| 2 1 | 3 2 | 14 | | 0.922828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028455 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051687 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056625 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047928 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040680 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027481
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= 0.320182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161295 4.389067
2 0.257013 6.993668
3 0.320182 8.712600
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 -7.715831120568478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3354 %
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
||T1||/||T2|| : 7.6860
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 | | 0.750921 |
| 2 1 | 2 2 | 13 | | 0.567160 |
| 2 1 | 3 2 | 14 | | 0.266050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041266 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031496 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0424 %
||T1||/||T2|| : 6.9172
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 | | -0.633647 |
| 2 1 | 2 2 | 13 | | 0.699436 |
| 2 1 | 3 2 | 14 | | 0.204694 |
| 2 1 | 4 2 | 15 | | -0.202369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036727 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038874 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1119 %
Double Excitation Contribution (+/-): 0.0048 % / 1.8833 %
||T1||/||T2|| : 7.2086
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 | | -0.320092 |
| 2 1 | 3 2 | 14 | | 0.922828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028455 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051687 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056625 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047928 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040680 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027481
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= 0.257013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161294 4.389042
2 0.257011 6.993633
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.779001977689790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3354 %
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
||T1||/||T2|| : 7.6860
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 | | 0.750924 |
| 2 1 | 2 2 | 13 | | 0.567156 |
| 2 1 | 3 2 | 14 | | 0.266048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041267 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031495 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0424 %
||T1||/||T2|| : 6.9172
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 | | -0.633642 |
| 2 1 | 2 2 | 13 | | 0.699440 |
| 2 1 | 3 2 | 14 | | 0.204695 |
| 2 1 | 4 2 | 15 | | -0.202370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036726 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038873 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161293 4.389006
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.874720269215191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3354 %
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
||T1||/||T2|| : 7.6860
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 | | 0.750924 |
| 2 1 | 2 2 | 13 | | 0.567156 |
| 2 1 | 3 2 | 14 | | 0.266048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041267 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031495 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025804
*******************************************************************************
--------------------------
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= 0.339837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1764721293 4.8020509125
2 0.2636658785 7.1747135240
3 0.3398076915 9.2466376514
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.859541156460998
@@ 3 2 -7.772347407212703
@@ 3 3 -7.696205594231270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7480 %
Double Excitation Contribution : 9.2520 %
||T1||/||T2|| : 3.1318
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 | | 0.796323 |
| 3 1 | 2 2 | 13 | | 0.493686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095898 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112879 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102452 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090531 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111955 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066000 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070526 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074164 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190523
Printed all double excitations greater than 0.060834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4890 %
Double Excitation Contribution : 8.5110 %
||T1||/||T2|| : 3.2787
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 | | -0.522317 |
| 3 1 | 2 2 | 13 | | 0.774190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076339 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065273 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068833 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091261 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102757 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102970 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082473 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2959 %
Double Excitation Contribution : 8.7041 %
||T1||/||T2|| : 3.2387
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 | | 0.938542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.096289 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130319 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109826 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121726 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191098
Printed all double excitations greater than 0.059005
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= 0.339808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176472 4.802051
2 0.263666 7.174714
3 0.339808 9.246638
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 -7.696205593728009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7480 %
Double Excitation Contribution : 9.2520 %
||T1||/||T2|| : 3.1318
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 | | 0.796323 |
| 3 1 | 2 2 | 13 | | 0.493686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095898 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112879 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102452 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090531 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111955 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066000 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070526 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074164 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190523
Printed all double excitations greater than 0.060834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4890 %
Double Excitation Contribution : 8.5110 %
||T1||/||T2|| : 3.2787
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 | | -0.522317 |
| 3 1 | 2 2 | 13 | | 0.774190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076339 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065273 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068833 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091261 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102757 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102970 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082473 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2959 %
Double Excitation Contribution : 8.7041 %
||T1||/||T2|| : 3.2387
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 | | 0.938542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.096289 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130319 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109826 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121726 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191098
Printed all double excitations greater than 0.059005
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= 0.263666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176475 4.802125
2 0.263668 7.174769
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 -7.772345366727070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7480 %
Double Excitation Contribution : 9.2520 %
||T1||/||T2|| : 3.1318
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 | | 0.796331 |
| 3 1 | 2 2 | 13 | | 0.493673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095899 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112880 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102453 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090533 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111956 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065998 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070524 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074162 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190523
Printed all double excitations greater than 0.060834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4890 %
Double Excitation Contribution : 8.5110 %
||T1||/||T2|| : 3.2786
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 | | -0.522304 |
| 3 1 | 2 2 | 13 | | 0.774198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076337 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065272 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068832 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091263 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102758 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102971 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082474 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058347
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176478 4.802207
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.859535414364336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7480 %
Double Excitation Contribution : 9.2520 %
||T1||/||T2|| : 3.1318
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 | | 0.796331 |
| 3 1 | 2 2 | 13 | | 0.493673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095899 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112880 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102453 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090533 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111956 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065998 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070524 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074162 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190523
Printed all double excitations greater than 0.060834
*******************************************************************************
--------------------------
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= 0.320202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1612952664 4.3890674653
2 0.2570125784 6.9936680185
3 0.3201821656 8.7125999264
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.874718019348241
@@ 3 2 -7.779000707320229
@@ 3 3 -7.715831120109875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3354 %
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
||T1||/||T2|| : 7.6860
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 | | 0.750921 |
| 3 1 | 2 2 | 13 | | 0.567160 |
| 3 1 | 3 2 | 14 | | 0.266050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041266 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031496 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0424 %
||T1||/||T2|| : 6.9172
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 | | -0.633647 |
| 3 1 | 2 2 | 13 | | 0.699436 |
| 3 1 | 3 2 | 14 | | 0.204694 |
| 3 1 | 4 2 | 15 | | -0.202369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036727 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038874 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1119 %
Double Excitation Contribution (+/-): 0.0048 % / 1.8833 %
||T1||/||T2|| : 7.2086
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 | | -0.320092 |
| 3 1 | 3 2 | 14 | | 0.922828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028455 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051687 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056625 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047928 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040680 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027481
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= 0.320182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161295 4.389067
2 0.257013 6.993668
3 0.320182 8.712600
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 -7.715831120568478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3354 %
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
||T1||/||T2|| : 7.6860
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 | | 0.750921 |
| 3 1 | 2 2 | 13 | | 0.567160 |
| 3 1 | 3 2 | 14 | | 0.266050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041266 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031496 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0424 %
||T1||/||T2|| : 6.9172
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 | | -0.633647 |
| 3 1 | 2 2 | 13 | | 0.699436 |
| 3 1 | 3 2 | 14 | | 0.204694 |
| 3 1 | 4 2 | 15 | | -0.202369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036727 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038874 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1119 %
Double Excitation Contribution (+/-): 0.0048 % / 1.8833 %
||T1||/||T2|| : 7.2086
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 | | -0.320092 |
| 3 1 | 3 2 | 14 | | 0.922828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028455 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051687 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056625 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047928 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040680 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027481
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= 0.257013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161294 4.389042
2 0.257011 6.993633
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.779001977689788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3354 %
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
||T1||/||T2|| : 7.6860
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 | | 0.750924 |
| 3 1 | 2 2 | 13 | | 0.567156 |
| 3 1 | 3 2 | 14 | | 0.266048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041267 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031495 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0424 %
||T1||/||T2|| : 6.9172
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 | | -0.633642 |
| 3 1 | 2 2 | 13 | | 0.699440 |
| 3 1 | 3 2 | 14 | | 0.204695 |
| 3 1 | 4 2 | 15 | | -0.202370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036726 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038873 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161293 4.389006
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.874720269215191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3354 %
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
||T1||/||T2|| : 7.6860
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 | | 0.750924 |
| 3 1 | 2 2 | 13 | | 0.567156 |
| 3 1 | 3 2 | 14 | | 0.266048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041267 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031495 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025804
*******************************************************************************
--------------------------
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= 0.704765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3360432221 9.1442012280
2 0.5798475032 15.7784531920
3 0.7011343337 19.0788357375
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.699970063642176
@@ 4 2 -7.456165782577655
@@ 4 3 -7.334878952037021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0365 %
Double Excitation Contribution : 8.9635 %
||T1||/||T2|| : 3.1869
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 | | 0.950651 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.107999 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.129193 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117290 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104784 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.190826
Printed all double excitations greater than 0.059878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6485 %
Double Excitation Contribution : 98.3515 %
||T1||/||T2|| : 0.1295
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 | | -0.038467 |
| 4 1 | 3 2 | 7 | | -0.120805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.368019 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373916 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.271608 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373916 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.324365 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.248448 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.271608 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.248448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8985
Printed all single excitations greater than 0.025679
Printed all double excitations greater than 0.198345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6857 %
Double Excitation Contribution : 95.3143 %
||T1||/||T2|| : 0.2217
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 | | 0.072877 |
| 4 1 | 3 2 | 7 | | 0.201291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.510537 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.489227 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.280358 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.280363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8385
Printed all single excitations greater than 0.043293
Printed all double excitations greater than 0.195258
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= 0.701134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336043 9.144204
2 0.579851 15.778549
3 0.701138 19.078927
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.334875581496906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0365 %
Double Excitation Contribution : 8.9635 %
||T1||/||T2|| : 3.1869
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 | | 0.950651 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.107999 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.129193 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117290 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104784 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.190826
Printed all double excitations greater than 0.059878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6485 %
Double Excitation Contribution : 98.3515 %
||T1||/||T2|| : 0.1295
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 | | -0.038467 |
| 4 1 | 3 2 | 7 | | -0.120806 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.368018 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373916 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.271608 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373916 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.324366 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.248448 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.271608 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.248448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8985
Printed all single excitations greater than 0.025679
Printed all double excitations greater than 0.198345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6857 %
Double Excitation Contribution : 95.3143 %
||T1||/||T2|| : 0.2217
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 | | 0.072877 |
| 4 1 | 3 2 | 7 | | 0.201291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.510537 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.489227 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.280357 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.280362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8385
Printed all single excitations greater than 0.043293
Printed all double excitations greater than 0.195258
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= 0.579851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336046 9.144286
2 0.579964 15.781629
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= 0.579964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336046 9.144286
2 0.579964 15.781626
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 -7.456049170306758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0366 %
Double Excitation Contribution : 8.9634 %
||T1||/||T2|| : 3.1869
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 | | 0.950652 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.108002 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.129195 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117292 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104785 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.190826
Printed all double excitations greater than 0.059878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6491 %
Double Excitation Contribution : 98.3509 %
||T1||/||T2|| : 0.1295
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 | | -0.038452 |
| 4 1 | 3 2 | 7 | | -0.120832 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.367997 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373894 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.271636 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373894 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.324353 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.248459 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.271636 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.248459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8985
Printed all single excitations greater than 0.025684
Printed all double excitations greater than 0.198344
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336053 9.144455
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.699960735474194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0436 %
Double Excitation Contribution : 8.9564 %
||T1||/||T2|| : 3.1883
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 | | 0.950689 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.107922 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.129126 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117240 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104750 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.190834
Printed all double excitations greater than 0.059854
*******************************************************************************
--------------------------
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= 0.687930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3359107788 9.1405972622
2 0.5719540946 15.5636626178
3 0.6841186780 18.6158161930
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.700102506949114
@@ 4 2 -7.464059191180605
@@ 4 3 -7.351894607722479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8735 %
Double Excitation Contribution (+/-): 0.0043 % / 2.1222 %
||T1||/||T2|| : 6.7842
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 | | 0.985275 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054928 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065992 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.059001 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053709 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.067187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0089 % / 99.9911 %
||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 | -0.369745 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378581 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.282756 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378581 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.339029 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.265337 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.282756 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.265337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6444 %
Double Excitation Contribution (+/-): 0.0053 % / 99.3503 %
||T1||/||T2|| : 0.0805
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 | | -0.018428 |
| 4 1 | 2 2 | 6 | | 0.056542 |
| 4 1 | 3 2 | 7 | | 0.053902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.518026 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.344138 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.256709 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.518026 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.344138 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.256709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.016055
Printed all double excitations greater than 0.199355
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= 0.684119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335911 9.140594
2 0.571958 15.563765
3 0.684122 18.615916
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.351890924861600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8735 %
Double Excitation Contribution (+/-): 0.0043 % / 2.1222 %
||T1||/||T2|| : 6.7842
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 | | 0.985275 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054928 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065992 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.059001 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053709 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.067187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0089 % / 99.9911 %
||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 | -0.369745 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378581 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.282756 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378581 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.339029 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.265337 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.282756 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.265337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6444 %
Double Excitation Contribution (+/-): 0.0053 % / 99.3503 %
||T1||/||T2|| : 0.0805
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 | | -0.018428 |
| 4 1 | 2 2 | 6 | | 0.056542 |
| 4 1 | 3 2 | 7 | | 0.053902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.518026 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.344138 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.256709 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.518026 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.344138 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.256709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.016055
Printed all double excitations greater than 0.199355
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= 0.571958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335907 9.140507
2 0.572066 15.566698
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= 0.572066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335907 9.140507
2 0.572066 15.566695
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 -7.463947748629639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8735 %
Double Excitation Contribution (+/-): 0.0043 % / 2.1222 %
||T1||/||T2|| : 6.7842
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 | | 0.985275 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054928 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065992 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.059001 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053709 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.067187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0089 % / 99.9911 %
||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 | -0.369728 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378561 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.282785 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378561 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.339016 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.265351 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.282785 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.265351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
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= 0.335907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335901 9.140338
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.700112019305053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8735 %
Double Excitation Contribution (+/-): 0.0043 % / 2.1222 %
||T1||/||T2|| : 6.7842
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 | | 0.985275 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054928 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065992 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.059001 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053709 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.067187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029165
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9820404064
Total MP2 energy: -8.0253127421
Total CC2 energy: -8.0254369211
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1484226 | 4.03878 | 32574.986 | 96.07 |
| ^1A1 | 2 | 0.2448246 | 6.66202 | 53732.789 | 96.44 |
| ^1A1 | 3 | 0.2646360 | 7.20111 | 58080.898 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1302220 | 3.54352 | 28580.422 | 99.48 |
| ^3A1 | 2 | 0.2203375 | 5.99569 | 48358.498 | 99.32 |
| ^3A1 | 3 | 0.2629367 | 7.15487 | 57707.934 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1846973 | 5.02587 | 40536.362 | 95.45 |
| ^1B1 | 2 | 0.2700057 | 7.34723 | 59259.395 | 95.65 |
| ^1B1 | 3 | 0.3486411 | 9.48701 | 76517.876 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1666136 | 4.53379 | 36567.459 | 99.43 |
| ^3B1 | 2 | 0.2620478 | 7.13068 | 57512.834 | 99.01 |
| ^3B1 | 3 | 0.3262266 | 8.87708 | 71598.467 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1846973 | 5.02587 | 40536.362 | 95.45 |
| ^1B2 | 2 | 0.2700057 | 7.34723 | 59259.395 | 95.65 |
| ^1B2 | 3 | 0.3486411 | 9.48701 | 76517.876 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1666136 | 4.53379 | 36567.459 | 99.43 |
| ^3B2 | 2 | 0.2620478 | 7.13068 | 57512.834 | 99.01 |
| ^3B2 | 3 | 0.3262266 | 8.87708 | 71598.467 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3436119 | 9.35016 | 75414.094 | 95.52 |
| ^1A2 | 2 | 0.6911372 | 18.80680 | 151687.070 | 0.07 |
| ^1A2 | 3 | 0.7762829 | 21.12373 | 170374.394 | 25.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3442128 | 9.36651 | 75545.974 | 99.21 |
| ^3A2 | 2 | 0.6909025 | 18.80041 | 151635.563 | 0.00 |
| ^3A2 | 3 | 0.7788869 | 21.19459 | 170945.924 | 24.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8770143636
2 ^1A1 -7.7806123187
3 ^1A1 -7.7608008743
1 ^3A1 -7.8952149356
2 ^3A1 -7.8050993886
3 ^3A1 -7.7625002253
1 ^1B1 -7.8407396663
2 ^1B1 -7.7554312475
3 ^1B1 -7.6767958231
1 ^3B1 -7.8588233156
2 ^3B1 -7.7633891641
3 ^3B1 -7.6992102980
1 ^1B2 -7.8407396663
2 ^1B2 -7.7554312475
3 ^1B2 -7.6767958231
1 ^3B2 -7.8588233156
2 ^3B2 -7.7633891641
3 ^3B2 -7.6992102980
1 ^1A2 -7.6818250235
2 ^1A2 -7.3342997699
3 ^1A2 -7.2491540572
1 ^3A2 -7.6812241336
2 ^3A2 -7.3345344521
3 ^3A2 -7.2465499729
Total SCF energy: -7.9820404064
Total RSTAR energy: -8.0254369211
Total CCSD energy: -8.0359194039
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1400970 | 3.81223 | 30747.738 | 91.29 |
| ^1A1 | 2 | 0.2372698 | 6.45644 | 52074.707 | 92.09 |
| ^1A1 | 3 | 0.2591097 | 7.05073 | 56867.998 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1271307 | 3.45940 | 27901.956 | 98.74 |
| ^3A1 | 2 | 0.2172125 | 5.91065 | 47672.624 | 98.48 |
| ^3A1 | 3 | 0.2574749 | 7.00625 | 56509.208 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1765939 | 4.80537 | 38757.890 | 90.86 |
| ^1B1 | 2 | 0.2637460 | 7.17689 | 57885.545 | 91.59 |
| ^1B1 | 3 | 0.3398368 | 9.24743 | 74585.559 | 91.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1613423 | 4.39035 | 35410.549 | 98.36 |
| ^3B1 | 2 | 0.2570465 | 6.99459 | 56415.174 | 97.98 |
| ^3B1 | 3 | 0.3202018 | 8.71313 | 70276.166 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1765939 | 4.80537 | 38757.890 | 90.86 |
| ^1B2 | 2 | 0.2637460 | 7.17689 | 57885.545 | 91.59 |
| ^1B2 | 3 | 0.3398368 | 9.24743 | 74585.559 | 91.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1613423 | 4.39035 | 35410.549 | 98.36 |
| ^3B2 | 2 | 0.2570465 | 6.99459 | 56415.174 | 97.98 |
| ^3B2 | 3 | 0.3202018 | 8.71313 | 70276.166 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3360964 | 9.14565 | 73764.630 | 91.14 |
| ^1A2 | 2 | 0.5836590 | 15.88217 | 128098.337 | 1.72 |
| ^1A2 | 3 | 0.7047649 | 19.17763 | 154678.016 | 5.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3359256 | 9.14100 | 73727.150 | 97.90 |
| ^3A2 | 2 | 0.5758799 | 15.67049 | 126391.024 | 0.00 |
| ^3A2 | 3 | 0.6879303 | 18.71954 | 150983.253 | 0.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8958224022
2 ^1A1 -7.7986495807
3 ^1A1 -7.7768097381
1 ^3A1 -7.9087887386
2 ^3A1 -7.8187069455
3 ^3A1 -7.7784445040
1 ^1B1 -7.8593254617
2 ^1B1 -7.7721734537
3 ^1B1 -7.6960825886
1 ^3B1 -7.8745770713
2 ^3B1 -7.7788729539
3 ^3B1 -7.7157176268
1 ^1B2 -7.8593254617
2 ^1B2 -7.7721734537
3 ^1B2 -7.6960825886
1 ^3B2 -7.8745770713
2 ^3B2 -7.7788729539
3 ^3B2 -7.7157176268
1 ^1A2 -7.6998230171
2 ^1A2 -7.4522604291
3 ^1A2 -7.3311545003
1 ^3A2 -7.6999937893
2 ^3A2 -7.4600395207
3 ^3A2 -7.3479890773
Total SCF energy: -7.9820404064
Total RSTAR energy: -8.0359194039
Total CC3 energy: -8.0360132858
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1398541 | 3.80562 | 30694.422 | 91.13 |
| ^1A1 | 2 | 0.2372509 | 6.45593 | 52070.552 | 92.02 |
| ^1A1 | 3 | 0.2590179 | 7.04824 | 56847.858 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1271098 | 3.45883 | 27897.371 | 98.72 |
| ^3A1 | 2 | 0.2172355 | 5.91128 | 47677.674 | 98.47 |
| ^3A1 | 3 | 0.2574224 | 7.00482 | 56497.690 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1764779 | 4.80221 | 38732.415 | 90.75 |
| ^1B1 | 2 | 0.2636679 | 7.17477 | 57868.419 | 91.49 |
| ^1B1 | 3 | 0.3398077 | 9.24664 | 74579.167 | 91.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1612930 | 4.38901 | 35399.725 | 98.34 |
| ^3B1 | 2 | 0.2570113 | 6.99363 | 56407.462 | 97.95 |
| ^3B1 | 3 | 0.3201822 | 8.71260 | 70271.862 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1764779 | 4.80221 | 38732.415 | 90.75 |
| ^1B2 | 2 | 0.2636679 | 7.17477 | 57868.419 | 91.49 |
| ^1B2 | 3 | 0.3398077 | 9.24664 | 74579.167 | 91.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1612930 | 4.38901 | 35399.725 | 98.34 |
| ^3B2 | 2 | 0.2570113 | 6.99363 | 56407.462 | 97.95 |
| ^3B2 | 3 | 0.3201822 | 8.71260 | 70271.862 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3360526 | 9.14446 | 73755.009 | 91.04 |
| ^1A2 | 2 | 0.5799641 | 15.78163 | 127287.409 | 1.65 |
| ^1A2 | 3 | 0.7011377 | 19.07893 | 153881.938 | 4.69 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3359013 | 9.14034 | 73721.806 | 97.87 |
| ^3A2 | 2 | 0.5720655 | 15.56670 | 125553.872 | 0.00 |
| ^3A2 | 3 | 0.6841224 | 18.61592 | 150147.502 | 0.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8961592082
2 ^1A1 -7.7987623915
3 ^1A1 -7.7769953858
1 ^3A1 -7.9089035101
2 ^3A1 -7.8187778168
3 ^3A1 -7.7785908645
1 ^1B1 -7.8595354144
2 ^1B1 -7.7723453667
3 ^1B1 -7.6962055937
1 ^3B1 -7.8747202692
2 ^3B1 -7.7790019777
3 ^3B1 -7.7158311206
1 ^1B2 -7.8595354144
2 ^1B2 -7.7723453667
3 ^1B2 -7.6962055937
1 ^3B2 -7.8747202692
2 ^3B2 -7.7790019777
3 ^3B2 -7.7158311206
1 ^1A2 -7.6999607355
2 ^1A2 -7.4560491703
3 ^1A2 -7.3348755815
1 ^3A2 -7.7001120193
2 ^3A2 -7.4639477486
3 ^3A2 -7.3518909249
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 618.321 104.125
Date and time (Linux) : Wed Oct 9 17:25:56 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 19 seconds
Total wall time used in DALTON: 1 minute 44 seconds
Date and time (Linux) : Wed Oct 9 17:25:56 2019
Host name : nazare064.cluster
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