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BSE-PES/Data/diatomics/LIH/TZ-FC/lih_lih-10.out
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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 17:24:46 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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 -0.12560398 Isotope 1
1 : 0.00000000 0.00000000 0.87439602 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 -0.1256039821
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8743960179
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 : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.246772 0.000000 1.000000 0.000000
IC 0.246772 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 2047960.77 MHz ( 68.312618 cm-1)
@ Nuclear repulsion energy : 3.000000000000 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 0.49758407 1.26473248 4.21869344
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 0.24 seconds
Total CPU time used in HERMIT: 0.26 seconds
Total wall time used in HERMIT: 0.06 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
-2.635787 -0.448543 -0.147613 -0.072057
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 17:24:47 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.14118047123 1.97D+00 -7.14D+00 2 0 0 0
Virial theorem: -V/T = 1.757804
@ MULPOP Li 0.28; H -0.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.26696267259 3.47D-01 -1.26D-01 2 0 0 0
Virial theorem: -V/T = 1.828172
@ MULPOP Li -0.48; H 0.48;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.27745780533 7.34D-02 -1.05D-02 2 0 0 0
Virial theorem: -V/T = 1.835057
@ MULPOP Li -0.50; H 0.50;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.27956874134 3.74D-02 -2.11D-03 2 0 0 0
Virial theorem: -V/T = 1.836116
@ MULPOP Li -0.44; H 0.44;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.28069475051 1.21D-02 -1.13D-03 2 0 0 0
Virial theorem: -V/T = 1.836036
@ MULPOP Li -0.38; H 0.38;
-----------------------------------------------------------------------------
@ 6 -7.28086637972 3.49D-03 -1.72D-04 2 0 0 0
Virial theorem: -V/T = 1.835884
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 7 -7.28088290367 3.61D-04 -1.65D-05 2 0 0 0
Virial theorem: -V/T = 1.835840
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 8 -7.28088298682 4.04D-05 -8.31D-08 2 0 0 0
Virial theorem: -V/T = 1.835837
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 9 -7.28088298778 5.87D-06 -9.65D-10 2 0 0 0
Virial theorem: -V/T = 1.835837
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 10 -7.28088298780 1.18D-06 -1.42D-11 2 0 0 0
Virial theorem: -V/T = 1.835837
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 11 -7.28088298780 3.50D-07 -5.63D-13 2 0 0 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -7.280882987799 3.50D-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 -2.78453885 -0.27315553 -0.00277620 0.06101438 0.09378348
0.21089041 0.23031800 0.23230578 0.35001220 0.55919804
0.64263762 0.71508844 0.74189240 0.77736147 1.03869160
1.21352337 1.72521263 2.11915405 2.46741974 3.53333421
4.42771713 4.60197264
2 B1 0.03400522 0.11424025 0.22976442 0.34676848 0.68864299
0.75605932 0.75847947 0.88458696 1.81561303 3.46129826
4.49853985
3 B2 0.03400522 0.11424025 0.22976442 0.34676848 0.68864299
0.75605932 0.75847947 0.88458696 1.81561303 3.46129826
4.49853985
4 A2 0.23230578 0.71508844 0.77736147 3.53333421
E(LUMO) : -0.00277620 au (symmetry 1)
- E(HOMO) : -0.27315553 au (symmetry 1)
------------------------------------------
gap : 0.27037933 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.179 0.022
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.280882987799
@ Nuclear repulsion: 3.000000000000
@ Electronic energy: -10.280882987799
@ Final gradient norm: 0.000000350304
Date and time (Linux) : Wed Oct 9 17:24:47 2019
Host name : nazare078.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 1.1326 0.1097 -0.1212 0.1543 -0.5254 -0.0009 0.2856
2 Li :s 0.8373 2.3086 -0.5951 0.9934 -3.6690 0.0720 1.4498
3 Li :s -0.3211 -0.4526 0.9883 5.1975 0.9909 2.8657 17.5687
4 Li :s -0.4320 -1.0509 1.3873 -1.1201 4.7830 0.3302 -1.2090
5 Li :pz 0.0695 1.8173 -0.4746 0.9170 2.9184 0.5455 -1.3817
6 Li :pz -0.0380 -0.7933 0.1697 1.5260 -1.3347 -0.5921 5.6065
7 Li :pz -0.0264 -0.7056 -0.2894 -1.9179 -1.2814 0.1396 -0.6623
8 Li :dxx -0.0256 -0.0495 0.0008 0.2334 -0.3350 0.2681 0.8239
9 Li :dyy -0.0256 -0.0495 0.0008 0.2334 -0.3350 0.2681 0.8239
10 Li :dzz -0.0244 -0.0249 -0.0066 0.2176 -0.2650 -0.0248 0.7211
11 Li :dxx -0.0171 -0.0517 -0.1405 -0.2935 -0.4777 -0.5374 -0.9644
12 Li :dyy -0.0171 -0.0517 -0.1405 -0.2935 -0.4777 -0.5374 -0.9644
13 Li :dzz -0.0184 -0.0571 -0.0504 0.0750 -0.7006 0.5853 0.3534
14 Li :fxxz -0.0011 -0.0166 0.0121 0.1183 -0.1030 0.1913 0.4296
15 Li :fyyz -0.0011 -0.0166 0.0121 0.1183 -0.1030 0.1913 0.4296
16 Li :fzzz -0.0025 -0.0146 0.0112 0.1392 -0.1148 0.1427 0.4713
17 H :s 0.4204 0.8751 -0.2919 0.1085 0.0423 0.4344 -0.9644
18 H :s -0.2380 -0.2874 -0.0012 1.0470 -1.7303 0.5108 3.8759
19 H :s -0.1388 -0.2919 -0.5674 -6.9211 2.2807 -4.4312 -22.1841
20 H :pz -0.0353 -0.0037 0.0143 -0.0022 0.0379 -0.0102 0.0124
21 H :pz 0.0143 0.0055 0.0395 -0.1965 0.3852 0.0374 -0.5919
22 H :dxx -0.0063 0.0051 0.0020 -0.0136 0.0171 0.0153 -0.0443
23 H :dyy -0.0063 0.0051 0.0020 -0.0136 0.0171 0.0153 -0.0443
24 H :dzz 0.0040 0.0054 -0.0057 -0.0046 -0.0158 0.0116 -0.0230
Orbital 8 9 10 11 12
1 Li :s 0.0000 -1.2292 -0.7466 -0.0059 0.0000
2 Li :s 0.0000 -5.9664 -4.8526 0.0714 0.0000
3 Li :s 0.0000 5.4607 -30.1170 1.9586 0.0000
4 Li :s -0.0000 5.8521 2.8764 -0.2209 -0.0000
5 Li :pz 0.0000 5.2320 -2.7698 3.6146 -0.0000
6 Li :pz -0.0000 -3.0583 -4.0595 -0.7458 0.0000
7 Li :pz -0.0000 -2.0131 1.8724 -1.7115 0.0000
8 Li :dxx 0.1199 -0.8399 -1.8311 -0.5660 0.6489
9 Li :dyy -0.1199 -0.8399 -1.8311 -0.5660 -0.6489
10 Li :dzz -0.0000 -0.5977 -1.4509 0.5920 0.0000
11 Li :dxx -0.5805 -1.2425 1.6307 0.1718 -0.4190
12 Li :dyy 0.5805 -1.2425 1.6307 0.1718 0.4190
13 Li :dzz -0.0000 -1.5764 -0.2116 -0.5040 0.0000
14 Li :fxxz 0.0272 -0.2780 -0.9374 -0.2381 -0.2313
15 Li :fyyz -0.0272 -0.2780 -0.9374 -0.2381 0.2313
16 Li :fzzz 0.0000 -0.3099 -1.0297 -0.2448 0.0000
17 H :s -0.0000 0.1438 0.4827 0.1501 -0.0000
18 H :s 0.0000 -4.2896 -7.6704 -0.2736 0.0000
19 H :s 0.0000 5.5446 42.7290 -1.0173 -0.0000
20 H :pz 0.0000 0.1123 0.0007 0.0294 -0.0000
21 H :pz 0.0000 0.9367 1.2675 -0.0945 -0.0000
22 H :dxx -0.0074 0.0505 0.0773 -0.0523 -0.0006
23 H :dyy 0.0074 0.0505 0.0773 -0.0523 0.0006
24 H :dzz 0.0000 -0.0380 0.0319 -0.0514 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.5510 0.8979 0.8647 -3.2543 3.7409 2.9482 -0.0000
2 Li :px -0.5054 1.2019 -0.4423 3.8997 -1.8704 -1.3641 0.0000
3 Li :px 0.8689 -1.5098 -0.3320 0.4565 -1.4581 -1.1801 0.0000
4 Li :dxz 0.0293 0.0468 0.4485 0.1488 1.7355 0.4263 0.0000
5 Li :dxz -0.1050 -0.1862 -1.2152 0.0525 -0.9955 -0.1131 0.0000
6 Li :fxxx 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 -0.2041
7 Li :fxyy 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 0.6124
8 Li :fxzz 0.0159 -0.0484 0.0374 -0.1803 -0.1378 0.5720 0.0000
9 H :px 0.0048 0.0112 0.0047 -0.0073 0.0527 0.0318 0.0000
10 H :px -0.0093 -0.0433 -0.3249 -0.1335 -0.5804 -0.4848 0.0000
11 H :dxz -0.0004 0.0011 0.0205 0.0073 0.0354 0.0113 0.0000
Orbital 8 9 10
1 Li :px -5.6395 -19.0867 4.1135
2 Li :px 1.3713 9.8509 -1.6048
3 Li :px 2.6171 7.3531 -1.7337
4 Li :dxz 0.2016 -2.0516 -0.0716
5 Li :dxz -0.1033 0.6557 -0.0067
6 Li :fxxx 0.4278 0.4411 -0.1917
7 Li :fxyy 0.4278 0.4411 -0.1917
8 Li :fxzz 0.5053 0.0739 -0.2933
9 H :px 0.0025 0.0150 -0.7541
10 H :px 0.0147 3.8270 0.1841
11 H :dxz -0.0273 -0.2193 0.9905
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.5510 0.8979 0.8647 -3.2543 3.7409 2.9482 -0.0000
2 Li :py -0.5054 1.2019 -0.4423 3.8997 -1.8704 -1.3641 0.0000
3 Li :py 0.8689 -1.5098 -0.3320 0.4565 -1.4581 -1.1801 0.0000
4 Li :dyz 0.0293 0.0468 0.4485 0.1488 1.7355 0.4263 0.0000
5 Li :dyz -0.1050 -0.1862 -1.2152 0.0525 -0.9955 -0.1131 -0.0000
6 Li :fxxy 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 0.6124
7 Li :fyyy 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 -0.2041
8 Li :fyzz 0.0159 -0.0484 0.0374 -0.1803 -0.1378 0.5720 0.0000
9 H :py 0.0048 0.0112 0.0047 -0.0073 0.0527 0.0318 0.0000
10 H :py -0.0093 -0.0433 -0.3249 -0.1335 -0.5804 -0.4848 0.0000
11 H :dyz -0.0004 0.0011 0.0205 0.0073 0.0354 0.0113 0.0000
Orbital 8 9 10
1 Li :py -5.6395 -19.0867 4.1135
2 Li :py 1.3713 9.8509 -1.6048
3 Li :py 2.6171 7.3531 -1.7337
4 Li :dyz 0.2016 -2.0516 -0.0716
5 Li :dyz -0.1033 0.6557 -0.0067
6 Li :fxxy 0.4278 0.4411 -0.1917
7 Li :fyyy 0.4278 0.4411 -0.1917
8 Li :fyzz 0.5053 0.0739 -0.2933
9 H :py 0.0025 0.0150 -0.7541
10 H :py 0.0147 3.8270 0.1841
11 H :dyz -0.0273 -0.2193 0.9905
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2398 -1.2979 0.6760 -0.4422
2 Li :dxy 1.1611 0.8380 -0.3761 0.2194
3 Li :fxyz -0.0544 0.4626 0.8897 -0.1786
4 H :dxy 0.0148 0.0012 -0.0266 1.0710
Total CPU time used in SIRIUS : 0.24 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:24:47 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.7845
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -7.3097997272579516
Iter. 1: Coupled cluster CC2 energy : -7.3097973922426185
Iter. 2: Coupled cluster CC2 energy : -7.3098746625688094
Iter. 3: Coupled cluster CC2 energy : -7.3098796979949539
Iter. 4: Coupled cluster CC2 energy : -7.3098784799360486
Iter. 5: Coupled cluster CC2 energy : -7.3098805435290135
Iter. 6: Coupled cluster CC2 energy : -7.3098806183874689
Iter. 7: Coupled cluster CC2 energy : -7.3098805699964675
Iter. 8: Coupled cluster CC2 energy : -7.3098805737374626
CC2 energy converged to within 0.10D-07 is -7.309880573737
Final 2-norm of the CC vector function: 8.02316180D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2808829878
Total MP2 energy: -7.3097997273
Total CC2 energy: -7.3098805737
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0731636656 1.9908846159
2 0.2050024560 5.5784005950
3 0.2113632652 5.7514870167
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.236716908098138
@@ 1 2 -7.104878117708494
@@ 1 3 -7.098517308556721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1752 %
Double Excitation Contribution : 2.8248 %
||T1||/||T2|| : 5.8652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.866028 |
| 1 1 | 2 1 | 2 | | -0.245446 |
| 1 1 | 3 1 | 3 | | -0.362474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083102 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078678 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.057375 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.038288 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.034756 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.034517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197155
Printed all double excitations greater than 0.033614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1407 %
Double Excitation Contribution : 3.8593 %
||T1||/||T2|| : 4.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.411519 |
| 1 1 | 2 1 | 2 | | 0.760063 |
| 1 1 | 3 1 | 3 | | 0.394562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074246 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.067559 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.040694 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.041111 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.076259 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.056510 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.068868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196103
Printed all double excitations greater than 0.039290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7636 %
Double Excitation Contribution : 5.2364 %
||T1||/||T2|| : 4.2541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.526996 |
| 1 1 | 3 1 | 3 | | 0.783933 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079209 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.093347 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058334 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102059 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | 0.054027 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.054837 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.067803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194693
Printed all double excitations greater than 0.045766
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0437921405 1.1916447615
2 0.1815191848 4.9393882793
3 0.2078939113 5.6570810955
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.266088433201220
@@ 1 2 -7.128361388929710
@@ 1 3 -7.101986662431736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6812 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3188 %
||T1||/||T2|| : 17.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.829424 |
| 1 1 | 2 1 | 2 | | -0.367502 |
| 1 1 | 3 1 | 3 | | -0.280021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.017068 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.014615 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024635 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.018086 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.016528 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.020943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.199681
Printed all double excitations greater than 0.011292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1570 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8430 %
||T1||/||T2|| : 10.8454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.311257 |
| 1 1 | 2 1 | 2 | | 0.749399 |
| 1 1 | 3 1 | 3 | | -0.404731 |
| 1 1 | 5 1 | 5 | | -0.339752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057680 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024197 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.021602 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.021740 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021379 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.024110 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.020235 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.018882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9366 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0634 %
||T1||/||T2|| : 9.6455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.436335 |
| 1 1 | 2 1 | 2 | | 0.237286 |
| 1 1 | 3 1 | 3 | | 0.833416 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046442 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.034456 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024679 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.027797 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041490 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.031746 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.029346 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.023187 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.020920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020624
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1314795742 3.5777412101
2 0.2206217505 6.0034232170
3 0.3075139250 8.3678795639
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.178400999506927
@@ 2 2 -7.089258823270335
@@ 2 3 -7.002366648707650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3737 %
Double Excitation Contribution : 4.6263 %
||T1||/||T2|| : 4.5404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.779288 |
| 2 1 | 2 1 | 2 | | 0.565031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098056 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077910 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070954 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.055256 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.044218 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.062764 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1193 %
Double Excitation Contribution : 4.8807 %
||T1||/||T2|| : 4.4146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.578000 |
| 2 1 | 2 1 | 2 | | 0.747216 |
| 2 1 | 4 1 | 4 | | -0.236561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084790 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079915 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.049305 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.048424 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.062402 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.046106 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.077722 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.063708 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.059280 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.050160 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.044440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6026 %
Double Excitation Contribution : 4.3974 %
||T1||/||T2|| : 4.6627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.970835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.042905 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.084223 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084069 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064891 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.086427 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.057387 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.050507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041940
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0906467366 2.4666231780
2 0.2111021346 5.7443812934
3 0.2888739462 7.8606599381
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.219233837099569
@@ 2 2 -7.098778439092610
@@ 2 3 -7.021006627544544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6312 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3688 %
||T1||/||T2|| : 16.4369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.652661 |
| 2 1 | 2 1 | 2 | | 0.661695 |
| 2 1 | 3 1 | 3 | | -0.244316 |
| 2 1 | 4 1 | 4 | | -0.248736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022631 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.021560 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.017173 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.018893 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014464 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.013334 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.013820 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.013368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7996 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2004 %
||T1||/||T2|| : 9.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.743600 |
| 2 1 | 2 1 | 2 | | -0.586565 |
| 2 1 | 4 1 | 4 | | 0.248395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049482 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044527 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033896 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.038162 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025439 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022734 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029752 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.026297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1887 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8113 %
||T1||/||T2|| : 11.0573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.307199 |
| 2 1 | 3 1 | 3 | | 0.935952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.018199 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.044932 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036060 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030140 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.027144 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.021386 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.021375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018014
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1314795742 3.5777412101
2 0.2206217505 6.0034232170
3 0.3075139250 8.3678795639
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.178400999506924
@@ 3 2 -7.089258823270340
@@ 3 3 -7.002366648707651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3737 %
Double Excitation Contribution : 4.6263 %
||T1||/||T2|| : 4.5404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.779288 |
| 3 1 | 2 1 | 2 | | 0.565031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098056 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077910 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070954 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.055256 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.044218 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.062764 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1193 %
Double Excitation Contribution : 4.8807 %
||T1||/||T2|| : 4.4146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.578000 |
| 3 1 | 2 1 | 2 | | 0.747216 |
| 3 1 | 4 1 | 4 | | -0.236561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084790 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079915 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.049305 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.048424 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.062402 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.046106 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.077722 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.063708 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.059280 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.050160 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.044440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6026 %
Double Excitation Contribution : 4.3974 %
||T1||/||T2|| : 4.6627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.970835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.042905 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.084223 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084069 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064891 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.086427 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.057387 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.050507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041940
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0906467366 2.4666231780
2 0.2111021346 5.7443812934
3 0.2888739462 7.8606599381
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.219233837099567
@@ 3 2 -7.098778439092614
@@ 3 3 -7.021006627544546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6312 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3688 %
||T1||/||T2|| : 16.4369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.652661 |
| 3 1 | 2 1 | 2 | | 0.661695 |
| 3 1 | 3 1 | 3 | | -0.244316 |
| 3 1 | 4 1 | 4 | | -0.248736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022631 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.021560 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.017173 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.018893 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014464 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.013334 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.013820 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.013368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7996 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2004 %
||T1||/||T2|| : 9.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.743600 |
| 3 1 | 2 1 | 2 | | -0.586565 |
| 3 1 | 4 1 | 4 | | 0.248395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049482 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044527 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033896 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.038162 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025439 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022734 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029752 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.026297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1887 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8113 %
||T1||/||T2|| : 11.0573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.307199 |
| 3 1 | 3 1 | 3 | | 0.935952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.018199 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.044932 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036060 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030140 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.027144 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.021386 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.021375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018014
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2982544930 8.1159176014
2 0.6149167548 16.7327360733
3 0.6883998318 18.7323123143
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.011626080734844
@@ 4 2 -6.694963818890927
@@ 4 3 -6.621480741895295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5727 %
Double Excitation Contribution : 5.4273 %
||T1||/||T2|| : 4.1744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.968808 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.051515 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.107675 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.090299 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.087426 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.068785 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.056271 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.051947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1926 %
Double Excitation Contribution : 99.8074 %
||T1||/||T2|| : 0.0439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.042609 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.008778
Printed all double excitations greater than 0.199807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8581 %
Double Excitation Contribution : 74.1419 %
||T1||/||T2|| : 0.5906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.441032 |
| 4 1 | 3 1 | 3 | | -0.236125 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.592998 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.592979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.101702
Printed all double excitations greater than 0.172211
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.215
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2983303715 8.1179823595
2 0.6143215091 16.7165386124
3 0.6935028301 18.8711719616
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.011550202268822
@@ 4 2 -6.695559064644028
@@ 4 3 -6.616377743599666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2131 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7869 %
||T1||/||T2|| : 11.2286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.990672 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.044315 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.039481 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033058 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.033698 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.022828 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.025341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0975 %
Double Excitation Contribution (+/-): 0.0000 % / 79.9025 %
||T1||/||T2|| : 0.5015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.388792 |
| 4 1 | 3 1 | 3 | | -0.221471 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.631464 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.631456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.089660
Printed all double excitations greater than 0.178776
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.3098805737374626
Iter. 1: Coupled cluster CCSD energy : -7.3166826340122899
Iter. 2: Coupled cluster CCSD energy : -7.3216168957056835
Iter. 3: Coupled cluster CCSD energy : -7.3217945443794559
Iter. 4: Coupled cluster CCSD energy : -7.3220447393791899
Iter. 5: Coupled cluster CCSD energy : -7.3221440013665493
Iter. 6: Coupled cluster CCSD energy : -7.3221550111076885
Iter. 7: Coupled cluster CCSD energy : -7.3221753801335447
Iter. 8: Coupled cluster CCSD energy : -7.3221794172710029
Iter. 9: Coupled cluster CCSD energy : -7.3221784421689140
Iter. 10: Coupled cluster CCSD energy : -7.3221778920498375
Iter. 11: Coupled cluster CCSD energy : -7.3221776220525996
Iter. 12: Coupled cluster CCSD energy : -7.3221777040652309
Iter. 13: Coupled cluster CCSD energy : -7.3221777668916079
Iter. 14: Coupled cluster CCSD energy : -7.3221778126118107
Iter. 15: Coupled cluster CCSD energy : -7.3221778176451302
CCSD energy converged to within 0.10D-07 is -7.322177817645
Final 2-norm of the CC vector function: 2.48046958D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2808829878
Total RSTAR energy: -7.3098805737
Total CCSD energy: -7.3221778176
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0661147373 1.7990735182
2 0.1984672599 5.4005688615
3 0.2017643457 5.4902871313
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.256063080358866
@@ 1 2 -7.123710557771771
@@ 1 3 -7.120413471922699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0623 %
Double Excitation Contribution : 11.9377 %
||T1||/||T2|| : 2.7160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.828185 |
| 1 1 | 2 1 | 2 | | -0.235993 |
| 1 1 | 3 1 | 3 | | -0.336450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.187683
Printed all double excitations greater than 0.069102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5773 %
Double Excitation Contribution : 12.4227 %
||T1||/||T2|| : 2.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.255222 |
| 1 1 | 2 1 | 2 | | 0.878702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.139790 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.157042 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127156 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.175152 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.101143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.187166
Printed all double excitations greater than 0.070492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0131 %
Double Excitation Contribution : 13.9869 %
||T1||/||T2|| : 2.4798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.328460 |
| 1 1 | 3 1 | 3 | | 0.842666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096043 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.106163 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.168072 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082531 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.135625 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.118092 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.124412 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.098275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.185486
Printed all double excitations greater than 0.074798
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0475765810 1.2946246250
2 0.1764813045 4.8023005820
3 0.2010283902 5.4702607632
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.274601236645388
@@ 1 2 -7.145696513166319
@@ 1 3 -7.121149427432149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0615 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9385 %
||T1||/||T2|| : 10.2742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.837589 |
| 1 1 | 2 1 | 2 | | -0.350022 |
| 1 1 | 3 1 | 3 | | -0.289232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6475 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3525 %
||T1||/||T2|| : 5.3692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.256507 |
| 1 1 | 2 1 | 2 | | 0.768117 |
| 1 1 | 3 1 | 3 | | -0.384852 |
| 1 1 | 5 1 | 5 | | -0.339307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.111245 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.043519 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.059180 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044450 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043664 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.038089 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.041448 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.039357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196619
Printed all double excitations greater than 0.036620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2830 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7170 %
||T1||/||T2|| : 5.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.428578 |
| 1 1 | 2 1 | 2 | | 0.232524 |
| 1 1 | 3 1 | 3 | | 0.823744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.068631 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.092815 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042245 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.053722 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.068069 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058758 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.060774 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.047007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038559
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1206836975 3.2839704608
2 0.2136630398 5.8140670662
3 0.2959017427 8.0518960087
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.201494120135706
@@ 2 2 -7.108514777890078
@@ 2 3 -7.026276074956152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3167 %
Double Excitation Contribution : 15.6833 %
||T1||/||T2|| : 2.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.728641 |
| 2 1 | 2 1 | 2 | | 0.536450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.183648
Printed all double excitations greater than 0.079204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8035 %
Double Excitation Contribution : 14.1965 %
||T1||/||T2|| : 2.4585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.557388 |
| 2 1 | 2 1 | 2 | | 0.705276 |
| 2 1 | 4 1 | 4 | | -0.218151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.185260
Printed all double excitations greater than 0.075356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3308 %
Double Excitation Contribution : 15.6692 %
||T1||/||T2|| : 2.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.904955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.183664
Printed all double excitations greater than 0.079169
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0910582062 2.4778198344
2 0.2045335341 5.5656405804
3 0.2804329226 7.6309680010
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.231119611442972
@@ 2 2 -7.117644283540086
@@ 2 3 -7.041744895080800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
||T1||/||T2|| : 6.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.665902 |
| 2 1 | 2 1 | 2 | | 0.647385 |
| 2 1 | 3 1 | 3 | | -0.233156 |
| 2 1 | 4 1 | 4 | | -0.231512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2331 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
||T1||/||T2|| : 5.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.701664 |
| 2 1 | 2 1 | 2 | | -0.613137 |
| 2 1 | 4 1 | 4 | | 0.255370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1541 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8459 %
||T1||/||T2|| : 5.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.279942 |
| 2 1 | 3 1 | 3 | | 0.928201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039222
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1206836975 3.2839704608
2 0.2136630398 5.8140670662
3 0.2959017427 8.0518960087
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.201494120135706
@@ 3 2 -7.108514777890074
@@ 3 3 -7.026276074956153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3167 %
Double Excitation Contribution : 15.6833 %
||T1||/||T2|| : 2.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.728641 |
| 3 1 | 2 1 | 2 | | 0.536450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.183648
Printed all double excitations greater than 0.079204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8035 %
Double Excitation Contribution : 14.1965 %
||T1||/||T2|| : 2.4585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.557388 |
| 3 1 | 2 1 | 2 | | 0.705276 |
| 3 1 | 4 1 | 4 | | -0.218151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.185260
Printed all double excitations greater than 0.075356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3308 %
Double Excitation Contribution : 15.6692 %
||T1||/||T2|| : 2.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.904955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.183664
Printed all double excitations greater than 0.079169
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0910582062 2.4778198344
2 0.2045335341 5.5656405804
3 0.2804329226 7.6309680010
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.231119611442974
@@ 3 2 -7.117644283540082
@@ 3 3 -7.041744895080799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
||T1||/||T2|| : 6.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.665902 |
| 3 1 | 2 1 | 2 | | 0.647385 |
| 3 1 | 3 1 | 3 | | -0.233156 |
| 3 1 | 4 1 | 4 | | -0.231512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2331 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
||T1||/||T2|| : 5.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.701664 |
| 3 1 | 2 1 | 2 | | -0.613137 |
| 3 1 | 4 1 | 4 | | 0.255370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1541 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8459 %
||T1||/||T2|| : 5.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.279942 |
| 3 1 | 3 1 | 3 | | 0.928201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039222
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2835473728 7.7157165038
2 0.3661568206 9.9636339272
3 0.5012756929 13.6404054741
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.038630444814995
@@ 4 2 -6.956020997017488
@@ 4 3 -6.820902124763301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9551 %
Double Excitation Contribution : 20.0449 %
||T1||/||T2|| : 1.9972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.888251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.178835
Printed all double excitations greater than 0.089543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1775 %
Double Excitation Contribution : 93.8225 %
||T1||/||T2|| : 0.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.230326 |
| 4 1 | 2 1 | 2 | | 0.056499 |
| 4 1 | 3 1 | 3 | | -0.073779 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.305926 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370226 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370225 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.403642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7696
Printed all single excitations greater than 0.049709
Printed all double excitations greater than 0.193724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1014 %
Double Excitation Contribution : 98.8986 %
||T1||/||T2|| : 0.1055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.029055 |
| 4 1 | 2 1 | 2 | | 0.070813 |
| 4 1 | 3 1 | 3 | | -0.071520 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.486417 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.203464 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.203490 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.522195 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.266840 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.266839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8634
Printed all single excitations greater than 0.020989
Printed all double excitations greater than 0.198896
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2883184037 7.8455428570
2 0.3495949628 9.5129628494
3 0.4826854646 13.1345396306
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.033859413978472
@@ 4 2 -6.972582854891352
@@ 4 3 -6.839492353014207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2315 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7685 %
||T1||/||T2|| : 5.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.976159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.038825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.313332 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.388162 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201955 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.388162 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443557 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.212499 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.212499 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8764
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 : 13.1345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3838 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6162 %
||T1||/||T2|| : 0.0621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.027782 |
| 4 1 | 2 1 | 2 | | 0.048753 |
| 4 1 | 3 1 | 3 | | -0.026103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.520946 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.209993 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370413 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.520946 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.209993 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.012391
Printed all double excitations greater than 0.199616
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.3221778176451302
Iter. 1: Coupled cluster CC3 energy : -7.3221778212357709
CC3 energy converged to within 0.10D-07 is -7.322177821236
Final 2-norm of the CC vector function: 8.39183154D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2808829878
Total RSTAR energy: -7.3221778176
Total CC3 energy: -7.3221778212
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.201764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0661147407 1.7990736115
2 0.1984672630 5.4005689464
3 0.2017643489 5.4902872179
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.256063080522805
@@ 1 2 -7.123710558243042
@@ 1 3 -7.120413472332299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0623 %
Double Excitation Contribution : 11.9377 %
||T1||/||T2|| : 2.7160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.828185 |
| 1 1 | 2 1 | 2 | | -0.235993 |
| 1 1 | 3 1 | 3 | | -0.336450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.187683
Printed all double excitations greater than 0.069102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5773 %
Double Excitation Contribution : 12.4227 %
||T1||/||T2|| : 2.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.255222 |
| 1 1 | 2 1 | 2 | | 0.878702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.139790 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.157042 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127156 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.175152 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.101143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.187166
Printed all double excitations greater than 0.070492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0131 %
Double Excitation Contribution : 13.9869 %
||T1||/||T2|| : 2.4798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.328460 |
| 1 1 | 3 1 | 3 | | 0.842666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096043 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.106163 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.168072 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082531 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.135625 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.118092 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.124412 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.098275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.185486
Printed all double excitations greater than 0.074798
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= 0.201764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066115 1.799074
2 0.198467 5.400569
3 0.201764 5.490287
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 -7.120413472332305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0623 %
Double Excitation Contribution : 11.9377 %
||T1||/||T2|| : 2.7160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.828185 |
| 1 1 | 2 1 | 2 | | -0.235993 |
| 1 1 | 3 1 | 3 | | -0.336450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.187683
Printed all double excitations greater than 0.069102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5773 %
Double Excitation Contribution : 12.4227 %
||T1||/||T2|| : 2.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.255222 |
| 1 1 | 2 1 | 2 | | 0.878702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.139790 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.157042 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127156 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.175152 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.101143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.187166
Printed all double excitations greater than 0.070492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0131 %
Double Excitation Contribution : 13.9869 %
||T1||/||T2|| : 2.4798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.328460 |
| 1 1 | 3 1 | 3 | | 0.842666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096043 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.106163 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.168072 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082531 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.135625 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.118092 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.124412 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.098275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.185486
Printed all double excitations greater than 0.074798
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= 0.198467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066115 1.799074
2 0.198467 5.400569
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 -7.123710558243053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0623 %
Double Excitation Contribution : 11.9377 %
||T1||/||T2|| : 2.7160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.828185 |
| 1 1 | 2 1 | 2 | | -0.235993 |
| 1 1 | 3 1 | 3 | | -0.336450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.187683
Printed all double excitations greater than 0.069102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5773 %
Double Excitation Contribution : 12.4227 %
||T1||/||T2|| : 2.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.255222 |
| 1 1 | 2 1 | 2 | | 0.878702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.139790 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.157042 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127156 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.175152 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.101143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.187166
Printed all double excitations greater than 0.070492
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.066115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066115 1.799074
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.256063080522770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0623 %
Double Excitation Contribution : 11.9377 %
||T1||/||T2|| : 2.7160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.828185 |
| 1 1 | 2 1 | 2 | | -0.235993 |
| 1 1 | 3 1 | 3 | | -0.336450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.187683
Printed all double excitations greater than 0.069102
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.201028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0475765847 1.2946247252
2 0.1764813086 4.8023006939
3 0.2010283943 5.4702608757
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.274601236553330
@@ 1 2 -7.145696512645030
@@ 1 3 -7.121149426887691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0615 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9385 %
||T1||/||T2|| : 10.2742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.837589 |
| 1 1 | 2 1 | 2 | | -0.350022 |
| 1 1 | 3 1 | 3 | | -0.289232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6475 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3525 %
||T1||/||T2|| : 5.3692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.256507 |
| 1 1 | 2 1 | 2 | | 0.768117 |
| 1 1 | 3 1 | 3 | | -0.384852 |
| 1 1 | 5 1 | 5 | | -0.339307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.111245 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.043519 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.059180 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044450 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043664 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.038089 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.041448 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.039357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196619
Printed all double excitations greater than 0.036620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2830 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7170 %
||T1||/||T2|| : 5.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.428578 |
| 1 1 | 2 1 | 2 | | 0.232524 |
| 1 1 | 3 1 | 3 | | 0.823744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.068631 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.092815 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042245 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.053722 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.068069 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058758 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.060774 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.047007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038559
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= 0.201028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047577 1.294625
2 0.176481 4.802301
3 0.201028 5.470261
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 -7.121149426887688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0615 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9385 %
||T1||/||T2|| : 10.2742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.837589 |
| 1 1 | 2 1 | 2 | | -0.350022 |
| 1 1 | 3 1 | 3 | | -0.289232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6475 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3525 %
||T1||/||T2|| : 5.3692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.256507 |
| 1 1 | 2 1 | 2 | | 0.768117 |
| 1 1 | 3 1 | 3 | | -0.384852 |
| 1 1 | 5 1 | 5 | | -0.339307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.111245 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.043519 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.059180 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044450 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043664 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.038089 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.041448 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.039357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196619
Printed all double excitations greater than 0.036620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2830 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7170 %
||T1||/||T2|| : 5.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.428578 |
| 1 1 | 2 1 | 2 | | 0.232524 |
| 1 1 | 3 1 | 3 | | 0.823744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.068631 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.092815 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042245 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.053722 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.068069 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058758 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.060774 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.047007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038559
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= 0.176481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047577 1.294625
2 0.176481 4.802301
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.145696512645028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0615 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9385 %
||T1||/||T2|| : 10.2742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.837589 |
| 1 1 | 2 1 | 2 | | -0.350022 |
| 1 1 | 3 1 | 3 | | -0.289232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6475 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3525 %
||T1||/||T2|| : 5.3692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.256507 |
| 1 1 | 2 1 | 2 | | 0.768117 |
| 1 1 | 3 1 | 3 | | -0.384852 |
| 1 1 | 5 1 | 5 | | -0.339307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.111245 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.043519 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.059180 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044450 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043664 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.038089 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.041448 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.039357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196619
Printed all double excitations greater than 0.036620
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.047577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047577 1.294625
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.274601236553331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0615 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9385 %
||T1||/||T2|| : 10.2742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.837589 |
| 1 1 | 2 1 | 2 | | -0.350022 |
| 1 1 | 3 1 | 3 | | -0.289232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019375
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.295902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1206837010 3.2839705547
2 0.2136630432 5.8140671588
3 0.2959017460 8.0518960984
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.201494120276294
@@ 2 2 -7.108514778080798
@@ 2 3 -7.026276075250549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3167 %
Double Excitation Contribution : 15.6833 %
||T1||/||T2|| : 2.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.728641 |
| 2 1 | 2 1 | 2 | | 0.536450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.183648
Printed all double excitations greater than 0.079204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8035 %
Double Excitation Contribution : 14.1965 %
||T1||/||T2|| : 2.4585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.557388 |
| 2 1 | 2 1 | 2 | | 0.705276 |
| 2 1 | 4 1 | 4 | | -0.218151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.185260
Printed all double excitations greater than 0.075356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3308 %
Double Excitation Contribution : 15.6692 %
||T1||/||T2|| : 2.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.904955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.183664
Printed all double excitations greater than 0.079169
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= 0.295902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120684 3.283971
2 0.213663 5.814067
3 0.295902 8.051896
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 -7.026276075250549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3167 %
Double Excitation Contribution : 15.6833 %
||T1||/||T2|| : 2.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.728641 |
| 2 1 | 2 1 | 2 | | 0.536450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.183648
Printed all double excitations greater than 0.079204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8035 %
Double Excitation Contribution : 14.1965 %
||T1||/||T2|| : 2.4585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.557388 |
| 2 1 | 2 1 | 2 | | 0.705276 |
| 2 1 | 4 1 | 4 | | -0.218151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.185260
Printed all double excitations greater than 0.075356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3308 %
Double Excitation Contribution : 15.6692 %
||T1||/||T2|| : 2.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.904955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.183664
Printed all double excitations greater than 0.079169
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= 0.213663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120684 3.283971
2 0.213663 5.814067
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.108514778080798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3167 %
Double Excitation Contribution : 15.6833 %
||T1||/||T2|| : 2.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.728641 |
| 2 1 | 2 1 | 2 | | 0.536450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.183648
Printed all double excitations greater than 0.079204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8035 %
Double Excitation Contribution : 14.1965 %
||T1||/||T2|| : 2.4585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.557388 |
| 2 1 | 2 1 | 2 | | 0.705276 |
| 2 1 | 4 1 | 4 | | -0.218151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.185260
Printed all double excitations greater than 0.075356
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120684 3.283971
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.201494120276294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3167 %
Double Excitation Contribution : 15.6833 %
||T1||/||T2|| : 2.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.728641 |
| 2 1 | 2 1 | 2 | | 0.536450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.183648
Printed all double excitations greater than 0.079204
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.280433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0910582099 2.4778199340
2 0.2045335379 5.5656406844
3 0.2804329265 7.6309681088
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.231119611374055
@@ 2 2 -7.117644283308397
@@ 2 3 -7.041744894710580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
||T1||/||T2|| : 6.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.665902 |
| 2 1 | 2 1 | 2 | | 0.647385 |
| 2 1 | 3 1 | 3 | | -0.233156 |
| 2 1 | 4 1 | 4 | | -0.231512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2331 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
||T1||/||T2|| : 5.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.701664 |
| 2 1 | 2 1 | 2 | | -0.613137 |
| 2 1 | 4 1 | 4 | | 0.255370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1541 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8459 %
||T1||/||T2|| : 5.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.279942 |
| 2 1 | 3 1 | 3 | | 0.928201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039222
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= 0.280433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091058 2.477820
2 0.204534 5.565641
3 0.280433 7.630968
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 -7.041744894710580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
||T1||/||T2|| : 6.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.665902 |
| 2 1 | 2 1 | 2 | | 0.647385 |
| 2 1 | 3 1 | 3 | | -0.233156 |
| 2 1 | 4 1 | 4 | | -0.231512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2331 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
||T1||/||T2|| : 5.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.701664 |
| 2 1 | 2 1 | 2 | | -0.613137 |
| 2 1 | 4 1 | 4 | | 0.255370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1541 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8459 %
||T1||/||T2|| : 5.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.279942 |
| 2 1 | 3 1 | 3 | | 0.928201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039222
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= 0.204534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091058 2.477820
2 0.204534 5.565641
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.117644283308397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
||T1||/||T2|| : 6.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.665902 |
| 2 1 | 2 1 | 2 | | 0.647385 |
| 2 1 | 3 1 | 3 | | -0.233156 |
| 2 1 | 4 1 | 4 | | -0.231512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2331 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
||T1||/||T2|| : 5.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.701664 |
| 2 1 | 2 1 | 2 | | -0.613137 |
| 2 1 | 4 1 | 4 | | 0.255370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038817
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.091058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091058 2.477820
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.231119611374056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
||T1||/||T2|| : 6.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.665902 |
| 2 1 | 2 1 | 2 | | 0.647385 |
| 2 1 | 3 1 | 3 | | -0.233156 |
| 2 1 | 4 1 | 4 | | -0.231512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.295902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1206837010 3.2839705547
2 0.2136630432 5.8140671588
3 0.2959017460 8.0518960984
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.201494120276293
@@ 3 2 -7.108514778080798
@@ 3 3 -7.026276075250550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3167 %
Double Excitation Contribution : 15.6833 %
||T1||/||T2|| : 2.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.728641 |
| 3 1 | 2 1 | 2 | | 0.536450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.183648
Printed all double excitations greater than 0.079204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8035 %
Double Excitation Contribution : 14.1965 %
||T1||/||T2|| : 2.4585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.557388 |
| 3 1 | 2 1 | 2 | | 0.705276 |
| 3 1 | 4 1 | 4 | | -0.218151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.185260
Printed all double excitations greater than 0.075356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3308 %
Double Excitation Contribution : 15.6692 %
||T1||/||T2|| : 2.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.904955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.183664
Printed all double excitations greater than 0.079169
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= 0.295902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120684 3.283971
2 0.213663 5.814067
3 0.295902 8.051896
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 -7.026276075250551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3167 %
Double Excitation Contribution : 15.6833 %
||T1||/||T2|| : 2.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.728641 |
| 3 1 | 2 1 | 2 | | 0.536450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.183648
Printed all double excitations greater than 0.079204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8035 %
Double Excitation Contribution : 14.1965 %
||T1||/||T2|| : 2.4585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.557388 |
| 3 1 | 2 1 | 2 | | 0.705276 |
| 3 1 | 4 1 | 4 | | -0.218151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.185260
Printed all double excitations greater than 0.075356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3308 %
Double Excitation Contribution : 15.6692 %
||T1||/||T2|| : 2.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.904955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.183664
Printed all double excitations greater than 0.079169
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= 0.213663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120684 3.283971
2 0.213663 5.814067
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.108514778080798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3167 %
Double Excitation Contribution : 15.6833 %
||T1||/||T2|| : 2.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.728641 |
| 3 1 | 2 1 | 2 | | 0.536450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.183648
Printed all double excitations greater than 0.079204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8035 %
Double Excitation Contribution : 14.1965 %
||T1||/||T2|| : 2.4585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.557388 |
| 3 1 | 2 1 | 2 | | 0.705276 |
| 3 1 | 4 1 | 4 | | -0.218151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.185260
Printed all double excitations greater than 0.075356
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120684 3.283971
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.201494120276293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3167 %
Double Excitation Contribution : 15.6833 %
||T1||/||T2|| : 2.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.728641 |
| 3 1 | 2 1 | 2 | | 0.536450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.183648
Printed all double excitations greater than 0.079204
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.280433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0910582099 2.4778199340
2 0.2045335379 5.5656406844
3 0.2804329265 7.6309681088
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.231119611374056
@@ 3 2 -7.117644283308398
@@ 3 3 -7.041744894710581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
||T1||/||T2|| : 6.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.665902 |
| 3 1 | 2 1 | 2 | | 0.647385 |
| 3 1 | 3 1 | 3 | | -0.233156 |
| 3 1 | 4 1 | 4 | | -0.231512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2331 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
||T1||/||T2|| : 5.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.701664 |
| 3 1 | 2 1 | 2 | | -0.613137 |
| 3 1 | 4 1 | 4 | | 0.255370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1541 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8459 %
||T1||/||T2|| : 5.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.279942 |
| 3 1 | 3 1 | 3 | | 0.928201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039222
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= 0.280433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091058 2.477820
2 0.204534 5.565641
3 0.280433 7.630968
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 -7.041744894710581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
||T1||/||T2|| : 6.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.665902 |
| 3 1 | 2 1 | 2 | | 0.647385 |
| 3 1 | 3 1 | 3 | | -0.233156 |
| 3 1 | 4 1 | 4 | | -0.231512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2331 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
||T1||/||T2|| : 5.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.701664 |
| 3 1 | 2 1 | 2 | | -0.613137 |
| 3 1 | 4 1 | 4 | | 0.255370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1541 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8459 %
||T1||/||T2|| : 5.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.279942 |
| 3 1 | 3 1 | 3 | | 0.928201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039222
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= 0.204534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091058 2.477820
2 0.204534 5.565641
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.117644283308399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
||T1||/||T2|| : 6.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.665902 |
| 3 1 | 2 1 | 2 | | 0.647385 |
| 3 1 | 3 1 | 3 | | -0.233156 |
| 3 1 | 4 1 | 4 | | -0.231512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2331 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
||T1||/||T2|| : 5.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.701664 |
| 3 1 | 2 1 | 2 | | -0.613137 |
| 3 1 | 4 1 | 4 | | 0.255370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038817
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.091058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091058 2.477820
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.231119611374057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
||T1||/||T2|| : 6.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.665902 |
| 3 1 | 2 1 | 2 | | 0.647385 |
| 3 1 | 3 1 | 3 | | -0.233156 |
| 3 1 | 4 1 | 4 | | -0.231512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.501276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2835473761 7.7157165937
2 0.3661568242 9.9636340257
3 0.5012756965 13.6404055714
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.038630445101289
@@ 4 2 -6.956020996988301
@@ 4 3 -6.820902124780385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9551 %
Double Excitation Contribution : 20.0449 %
||T1||/||T2|| : 1.9972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.888251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.178835
Printed all double excitations greater than 0.089543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1775 %
Double Excitation Contribution : 93.8225 %
||T1||/||T2|| : 0.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.230326 |
| 4 1 | 2 1 | 2 | | 0.056499 |
| 4 1 | 3 1 | 3 | | -0.073779 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.305926 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370226 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370225 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.403642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7696
Printed all single excitations greater than 0.049709
Printed all double excitations greater than 0.193724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1014 %
Double Excitation Contribution : 98.8986 %
||T1||/||T2|| : 0.1055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.029055 |
| 4 1 | 2 1 | 2 | | 0.070813 |
| 4 1 | 3 1 | 3 | | -0.071520 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.486417 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.203464 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.203490 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.522195 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.266840 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.266839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8634
Printed all single excitations greater than 0.020989
Printed all double excitations greater than 0.198896
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= 0.501276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283547 7.715717
2 0.366157 9.963634
3 0.501276 13.640406
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.820902124780385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9551 %
Double Excitation Contribution : 20.0449 %
||T1||/||T2|| : 1.9972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.888251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.178835
Printed all double excitations greater than 0.089543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1775 %
Double Excitation Contribution : 93.8225 %
||T1||/||T2|| : 0.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.230326 |
| 4 1 | 2 1 | 2 | | 0.056499 |
| 4 1 | 3 1 | 3 | | -0.073779 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.305926 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370226 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370225 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.403642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7696
Printed all single excitations greater than 0.049709
Printed all double excitations greater than 0.193724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1014 %
Double Excitation Contribution : 98.8986 %
||T1||/||T2|| : 0.1055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.029055 |
| 4 1 | 2 1 | 2 | | 0.070813 |
| 4 1 | 3 1 | 3 | | -0.071520 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.486417 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.203464 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.203490 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.522195 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.266840 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.266839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8634
Printed all single excitations greater than 0.020989
Printed all double excitations greater than 0.198896
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= 0.366157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283547 7.715717
2 0.366157 9.963634
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -6.956020996988301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9551 %
Double Excitation Contribution : 20.0449 %
||T1||/||T2|| : 1.9972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.888251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.178835
Printed all double excitations greater than 0.089543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1775 %
Double Excitation Contribution : 93.8225 %
||T1||/||T2|| : 0.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.230326 |
| 4 1 | 2 1 | 2 | | 0.056499 |
| 4 1 | 3 1 | 3 | | -0.073779 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.305926 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370226 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370225 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.403642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7696
Printed all single excitations greater than 0.049709
Printed all double excitations greater than 0.193724
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283547 7.715717
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.038630445101289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9551 %
Double Excitation Contribution : 20.0449 %
||T1||/||T2|| : 1.9972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.888251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.178835
Printed all double excitations greater than 0.089543
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.482685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2883184076 7.8455429646
2 0.3495949663 9.5129629471
3 0.4826854682 13.1345397285
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.033859413615756
@@ 4 2 -6.972582854891348
@@ 4 3 -6.839492353008264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2315 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7685 %
||T1||/||T2|| : 5.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.976159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.038825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.313332 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.388162 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201955 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.388162 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443557 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.212499 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.212499 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8764
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 : 13.1345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3838 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6162 %
||T1||/||T2|| : 0.0621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.027782 |
| 4 1 | 2 1 | 2 | | 0.048753 |
| 4 1 | 3 1 | 3 | | -0.026103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.520946 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.209993 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370413 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.520946 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.209993 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.012391
Printed all double excitations greater than 0.199616
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= 0.482685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288318 7.845543
2 0.349595 9.512963
3 0.482685 13.134540
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.839492353008265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2315 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7685 %
||T1||/||T2|| : 5.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.976159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.038825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.313332 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.388162 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201955 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.388162 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443557 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.212499 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.212499 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8764
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 : 13.1345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3838 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6162 %
||T1||/||T2|| : 0.0621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.027782 |
| 4 1 | 2 1 | 2 | | 0.048753 |
| 4 1 | 3 1 | 3 | | -0.026103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.520946 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.209993 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370413 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.520946 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.209993 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.012391
Printed all double excitations greater than 0.199616
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= 0.349595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288318 7.845543
2 0.349595 9.512963
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -6.972582854891348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2315 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7685 %
||T1||/||T2|| : 5.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.976159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.038825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.313332 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.388162 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201955 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.388162 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443557 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.212499 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.212499 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8764
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= 0.288318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288318 7.845543
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.033859413615756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2315 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7685 %
||T1||/||T2|| : 5.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.976159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.038825
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.2808829878
Total MP2 energy: -7.3097997273
Total CC2 energy: -7.3098805737
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0731637 | 1.99088 | 16057.568 | 97.18 |
| ^1A1 | 2 | 0.2050025 | 5.57840 | 44992.838 | 96.14 |
| ^1A1 | 3 | 0.2113633 | 5.75149 | 46388.874 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0437921 | 1.19164 | 9611.264 | 99.68 |
| ^3A1 | 2 | 0.1815192 | 4.93939 | 39838.856 | 99.16 |
| ^3A1 | 3 | 0.2078939 | 5.65708 | 45627.439 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1314796 | 3.57774 | 28856.431 | 95.37 |
| ^1B1 | 2 | 0.2206218 | 6.00342 | 48420.877 | 95.12 |
| ^1B1 | 3 | 0.3075139 | 8.36788 | 67491.505 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0906467 | 2.46662 | 19894.659 | 99.63 |
| ^3B1 | 2 | 0.2111021 | 5.74438 | 46331.563 | 98.80 |
| ^3B1 | 3 | 0.2888739 | 7.86066 | 63400.502 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1314796 | 3.57774 | 28856.431 | 95.37 |
| ^1B2 | 2 | 0.2206218 | 6.00342 | 48420.877 | 95.12 |
| ^1B2 | 3 | 0.3075139 | 8.36788 | 67491.505 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0906467 | 2.46662 | 19894.659 | 99.63 |
| ^3B2 | 2 | 0.2111021 | 5.74438 | 46331.563 | 98.80 |
| ^3B2 | 3 | 0.2888739 | 7.86066 | 63400.502 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2982545 | 8.11592 | 65459.294 | 94.57 |
| ^1A2 | 2 | 0.6149168 | 16.73274 | 134958.627 | 0.19 |
| ^1A2 | 3 | 0.6883998 | 18.73231 | 151086.298 | 25.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2983304 | 8.11798 | 65475.948 | 99.21 |
| ^3A2 | 2 | 0.6143215 | 16.71654 | 134827.986 | 0.00 |
| ^3A2 | 3 | 0.6935028 | 18.87117 | 152206.277 | 20.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.2367169081
2 ^1A1 -7.1048781177
3 ^1A1 -7.0985173086
1 ^3A1 -7.2660884332
2 ^3A1 -7.1283613889
3 ^3A1 -7.1019866624
1 ^1B1 -7.1784009995
2 ^1B1 -7.0892588233
3 ^1B1 -7.0023666487
1 ^3B1 -7.2192338371
2 ^3B1 -7.0987784391
3 ^3B1 -7.0210066275
1 ^1B2 -7.1784009995
2 ^1B2 -7.0892588233
3 ^1B2 -7.0023666487
1 ^3B2 -7.2192338371
2 ^3B2 -7.0987784391
3 ^3B2 -7.0210066275
1 ^1A2 -7.0116260807
2 ^1A2 -6.6949638189
3 ^1A2 -6.6214807419
1 ^3A2 -7.0115502023
2 ^3A2 -6.6955590646
3 ^3A2 -6.6163777436
Total SCF energy: -7.2808829878
Total RSTAR energy: -7.3098805737
Total CCSD energy: -7.3221778176
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0661147 | 1.79907 | 14510.507 | 88.06 |
| ^1A1 | 2 | 0.1984673 | 5.40057 | 43558.528 | 87.58 |
| ^1A1 | 3 | 0.2017643 | 5.49029 | 44282.155 | 86.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0475766 | 1.29462 | 10441.852 | 99.06 |
| ^3A1 | 2 | 0.1764813 | 4.80230 | 38733.169 | 96.65 |
| ^3A1 | 3 | 0.2010284 | 5.47026 | 44120.631 | 96.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1206837 | 3.28397 | 26487.010 | 84.32 |
| ^1B1 | 2 | 0.2136630 | 5.81407 | 46893.616 | 85.80 |
| ^1B1 | 3 | 0.2959017 | 8.05190 | 64942.925 | 84.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0910582 | 2.47782 | 19984.966 | 97.99 |
| ^3B1 | 2 | 0.2045335 | 5.56564 | 44889.922 | 96.23 |
| ^3B1 | 3 | 0.2804329 | 7.63097 | 61547.912 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1206837 | 3.28397 | 26487.010 | 84.32 |
| ^1B2 | 2 | 0.2136630 | 5.81407 | 46893.616 | 85.80 |
| ^1B2 | 3 | 0.2959017 | 8.05190 | 64942.925 | 84.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0910582 | 2.47782 | 19984.966 | 97.99 |
| ^3B2 | 2 | 0.2045335 | 5.56564 | 44889.922 | 96.23 |
| ^3B2 | 3 | 0.2804329 | 7.63097 | 61547.912 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2835474 | 7.71572 | 62231.455 | 79.96 |
| ^1A2 | 2 | 0.3661568 | 9.96363 | 80362.132 | 6.18 |
| ^1A2 | 3 | 0.5012757 | 13.64041 | 110017.297 | 1.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2883184 | 7.84554 | 63278.575 | 96.23 |
| ^3A2 | 2 | 0.3495950 | 9.51296 | 76727.225 | 0.00 |
| ^3A2 | 3 | 0.4826855 | 13.13454 | 105937.213 | 0.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.2560630804
2 ^1A1 -7.1237105578
3 ^1A1 -7.1204134719
1 ^3A1 -7.2746012366
2 ^3A1 -7.1456965132
3 ^3A1 -7.1211494274
1 ^1B1 -7.2014941201
2 ^1B1 -7.1085147779
3 ^1B1 -7.0262760750
1 ^3B1 -7.2311196114
2 ^3B1 -7.1176442835
3 ^3B1 -7.0417448951
1 ^1B2 -7.2014941201
2 ^1B2 -7.1085147779
3 ^1B2 -7.0262760750
1 ^3B2 -7.2311196114
2 ^3B2 -7.1176442835
3 ^3B2 -7.0417448951
1 ^1A2 -7.0386304448
2 ^1A2 -6.9560209970
3 ^1A2 -6.8209021248
1 ^3A2 -7.0338594140
2 ^3A2 -6.9725828549
3 ^3A2 -6.8394923530
Total SCF energy: -7.2808829878
Total RSTAR energy: -7.3221778176
Total CC3 energy: -7.3221778212
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0661147 | 1.79907 | 14510.508 | 88.06 |
| ^1A1 | 2 | 0.1984673 | 5.40057 | 43558.529 | 87.58 |
| ^1A1 | 3 | 0.2017643 | 5.49029 | 44282.156 | 86.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0475766 | 1.29462 | 10441.853 | 99.06 |
| ^3A1 | 2 | 0.1764813 | 4.80230 | 38733.170 | 96.65 |
| ^3A1 | 3 | 0.2010284 | 5.47026 | 44120.632 | 96.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1206837 | 3.28397 | 26487.011 | 84.32 |
| ^1B1 | 2 | 0.2136630 | 5.81407 | 46893.617 | 85.80 |
| ^1B1 | 3 | 0.2959017 | 8.05190 | 64942.926 | 84.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0910582 | 2.47782 | 19984.967 | 97.99 |
| ^3B1 | 2 | 0.2045335 | 5.56564 | 44889.922 | 96.23 |
| ^3B1 | 3 | 0.2804329 | 7.63097 | 61547.913 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1206837 | 3.28397 | 26487.011 | 84.32 |
| ^1B2 | 2 | 0.2136630 | 5.81407 | 46893.617 | 85.80 |
| ^1B2 | 3 | 0.2959017 | 8.05190 | 64942.926 | 84.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0910582 | 2.47782 | 19984.967 | 97.99 |
| ^3B2 | 2 | 0.2045335 | 5.56564 | 44889.922 | 96.23 |
| ^3B2 | 3 | 0.2804329 | 7.63097 | 61547.913 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2835474 | 7.71572 | 62231.455 | 79.96 |
| ^1A2 | 2 | 0.3661568 | 9.96363 | 80362.133 | 6.18 |
| ^1A2 | 3 | 0.5012757 | 13.64041 | 110017.298 | 1.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2883184 | 7.84554 | 63278.576 | 96.23 |
| ^3A2 | 2 | 0.3495950 | 9.51296 | 76727.226 | 0.00 |
| ^3A2 | 3 | 0.4826855 | 13.13454 | 105937.214 | 0.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.2560630805
2 ^1A1 -7.1237105582
3 ^1A1 -7.1204134723
1 ^3A1 -7.2746012366
2 ^3A1 -7.1456965126
3 ^3A1 -7.1211494269
1 ^1B1 -7.2014941203
2 ^1B1 -7.1085147781
3 ^1B1 -7.0262760753
1 ^3B1 -7.2311196114
2 ^3B1 -7.1176442833
3 ^3B1 -7.0417448947
1 ^1B2 -7.2014941203
2 ^1B2 -7.1085147781
3 ^1B2 -7.0262760753
1 ^3B2 -7.2311196114
2 ^3B2 -7.1176442833
3 ^3B2 -7.0417448947
1 ^1A2 -7.0386304451
2 ^1A2 -6.9560209970
3 ^1A2 -6.8209021248
1 ^3A2 -7.0338594136
2 ^3A2 -6.9725828549
3 ^3A2 -6.8394923530
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 286.466 45.704
Date and time (Linux) : Wed Oct 9 17:25:32 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 47 seconds
Total wall time used in DALTON: 45.82 seconds
Date and time (Linux) : Wed Oct 9 17:25:32 2019
Host name : nazare078.cluster
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