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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.400
*******************************************************************
*********** 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 -0.30144956 Isotope 1
1 : 0.00000000 0.00000000 2.09855044 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 -0.3014495571
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.421406 0.000000 1.000000 0.000000
IC 1.421406 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 355548.74 MHz ( 11.859830 cm-1)
@ Nuclear repulsion energy : 1.250000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.19420177 3.03535794 10.12486426
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.29 seconds
Total CPU time used in HERMIT: 0.31 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
-2.495534 -0.577363 -0.165109 -0.065994
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare066.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 -7.93106484012 6.88D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.947415
@ MULPOP Li 0.62; H -0.62;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.96319601483 1.42D-01 -3.21D-02 2 0 0 0
Virial theorem: -V/T = 1.972706
@ MULPOP Li 0.36; H -0.36;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.96576869315 2.56D-02 -2.57D-03 2 0 0 0
Virial theorem: -V/T = 1.976530
@ MULPOP Li 0.27; H -0.27;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.96593042057 5.08D-03 -1.62D-04 2 0 0 0
Virial theorem: -V/T = 1.976904
@ MULPOP Li 0.24; H -0.24;
-----------------------------------------------------------------------------
@ 5 -7.96594261441 1.19D-03 -1.22D-05 2 0 0 0
Virial theorem: -V/T = 1.976922
@ MULPOP Li 0.24; H -0.24;
-----------------------------------------------------------------------------
@ 6 -7.96594346034 2.60D-04 -8.46D-07 2 0 0 0
Virial theorem: -V/T = 1.976944
@ MULPOP Li 0.24; H -0.24;
-----------------------------------------------------------------------------
@ 7 -7.96594349993 2.54D-05 -3.96D-08 2 0 0 0
Virial theorem: -V/T = 1.976952
@ MULPOP Li 0.24; H -0.24;
-----------------------------------------------------------------------------
@ 8 -7.96594350019 2.28D-06 -2.57D-10 2 0 0 0
Virial theorem: -V/T = 1.976953
@ MULPOP Li 0.24; H -0.24;
-----------------------------------------------------------------------------
@ 9 -7.96594350019 3.64D-07 -1.74D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.965943500190 3.64D-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 -2.42209387 -0.31703473 0.00420833 0.06894598 0.10690356
0.20223696 0.23325370 0.27249348 0.38840962 0.47109207
0.61816604 0.73136750 0.78464923 0.82694277 0.97270540
1.26047605 1.33216944 1.80391847 2.89485027 3.74580494
4.01292325 4.68509423
2 B1 0.03625196 0.12625042 0.23785463 0.37586339 0.72643947
0.74318243 0.76319481 0.95507184 1.48684032 3.74681713
4.53713387
3 B2 0.03625196 0.12625042 0.23785463 0.37586339 0.72643947
0.74318243 0.76319481 0.95507184 1.48684032 3.74681713
4.53713387
4 A2 0.23325370 0.73136750 0.78464923 3.74580494
E(LUMO) : 0.00420833 au (symmetry 1)
- E(HOMO) : -0.31703473 au (symmetry 1)
------------------------------------------
gap : 0.32124305 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.190 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.965943500190
@ Nuclear repulsion: 1.250000000000
@ Electronic energy: -9.215943500190
@ Final gradient norm: 0.000000363931
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9916 -0.0116 -0.0263 0.0099 -0.0538 -0.0870 -0.0000
2 Li :s -0.0303 0.8402 0.1558 -0.0059 -0.9111 -0.7323 -0.0000
3 Li :s -0.0205 -0.1472 -0.3689 0.8727 -1.1106 -0.3273 0.0000
4 Li :s 0.0143 -0.3470 1.0999 -0.8637 2.8943 1.0313 0.0000
5 Li :pz -0.1390 0.8865 -0.3503 0.2139 0.6277 0.2982 0.0000
6 Li :pz 0.0685 -0.3778 0.1168 1.3003 0.4248 -0.9881 -0.0000
7 Li :pz 0.0541 -0.3321 -0.3973 -1.4965 -0.6248 0.3325 -0.0000
8 Li :dxx 0.0051 -0.0174 0.0236 0.0042 0.0510 0.1235 0.1229
9 Li :dyy 0.0051 -0.0174 0.0236 0.0042 0.0510 0.1235 -0.1229
10 Li :dzz -0.0056 0.0189 0.0206 -0.0502 0.1100 -0.0568 0.0000
11 Li :dxx 0.0033 -0.0180 -0.0775 -0.0229 -0.2740 -0.3861 -0.5828
12 Li :dyy 0.0033 -0.0180 -0.0775 -0.0229 -0.2740 -0.3861 0.5828
13 Li :dzz 0.0031 -0.0101 -0.0181 0.2622 -0.3975 0.5336 -0.0000
14 Li :fxxz 0.0033 -0.0087 -0.0022 -0.0229 -0.0190 0.0723 0.0234
15 Li :fyyz 0.0033 -0.0087 -0.0022 -0.0229 -0.0190 0.0723 -0.0234
16 Li :fzzz 0.0001 0.0002 0.0004 -0.0142 -0.0080 0.0646 0.0000
17 H :s 0.0069 0.7838 -0.1136 0.1110 0.0106 0.2887 0.0000
18 H :s 0.0339 -0.1374 0.0028 0.1609 -0.1153 -0.0987 -0.0000
19 H :s 0.0074 -0.0274 -0.0884 -0.8808 -0.0823 -0.2952 -0.0000
21 H :pz -0.0092 -0.0094 0.0038 -0.0185 0.0589 -0.0885 0.0000
24 H :dzz -0.0005 0.0039 0.0002 -0.0056 0.0003 0.0165 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0129 0.1193 0.0683 -0.1530 -0.0000
2 Li :s -0.0043 -0.5418 -0.0740 -0.4423 0.0000
3 Li :s 4.3933 1.1907 -5.8101 -1.9231 0.0000
4 Li :s -0.4299 -1.8147 -0.3439 0.5608 -0.0000
5 Li :pz -0.7930 0.6560 -3.9764 -0.7286 0.0000
6 Li :pz 4.8812 -0.2402 -0.5015 -1.1952 -0.0000
7 Li :pz -0.7189 -0.1698 1.6212 0.5394 -0.0000
8 Li :dxx 0.0672 -0.1334 -0.1389 0.4525 0.6067
9 Li :dyy 0.0672 -0.1334 -0.1389 0.4525 -0.6067
10 Li :dzz -0.1457 -0.4548 0.0495 -0.4161 0.0000
11 Li :dxx -0.3143 0.6285 0.5612 -0.2435 -0.3903
12 Li :dyy -0.3143 0.6285 0.5612 -0.2435 0.3903
13 Li :dzz 1.3725 1.0992 -1.1541 -0.0051 0.0000
14 Li :fxxz -0.0072 0.1213 -0.2923 0.0316 -0.2793
15 Li :fyyz -0.0072 0.1213 -0.2923 0.0316 0.2793
16 Li :fzzz 0.0165 0.0683 -0.2544 0.0954 0.0000
17 H :s -0.6082 -0.3223 0.3450 -0.0339 0.0000
18 H :s 0.9025 0.6624 -1.1187 -1.0067 -0.0000
19 H :s -6.1140 -1.3176 8.7974 3.0536 -0.0000
20 H :pz 0.0025 0.0167 0.0323 0.0257 -0.0000
21 H :pz -0.0098 -0.1591 0.0198 -0.2685 0.0000
22 H :dxx -0.0292 -0.0142 0.0410 0.0470 0.0039
23 H :dyy -0.0292 -0.0142 0.0410 0.0470 -0.0039
24 H :dzz -0.0295 -0.0128 0.0309 0.0559 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3463 -0.2993 0.2781 -3.6100 -0.0229 0.5385 0.0000
2 Li :px -0.4754 -1.6133 0.0390 4.0630 0.0841 -0.3798 -0.0000
3 Li :px 1.0094 1.2504 -0.1767 0.6233 -0.0133 -0.1819 -0.0000
4 Li :dxz 0.0219 -0.0116 -0.2679 0.0937 -0.8711 1.2210 0.0000
5 Li :dxz -0.0923 0.1835 1.1419 -0.0036 0.6595 -0.6517 0.0000
6 Li :fxxx 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 -0.2041
7 Li :fxyy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 0.6124
8 Li :fxzz 0.0196 0.0533 -0.0529 -0.2142 0.5224 0.5273 -0.0000
9 H :px 0.0014 -0.0019 0.0051 -0.0068 0.0182 0.0349 -0.0000
10 H :px 0.0000 -0.0131 0.0574 0.0030 -0.2282 -0.2786 0.0000
11 H :dxz 0.0004 -0.0017 -0.0118 0.0067 0.0029 0.0338 0.0000
Orbital 8 9 10
1 Li :px -5.7138 -3.1537 1.5539
2 Li :px 1.5097 1.8205 -0.7615
3 Li :px 2.6140 1.1706 -0.6088
4 Li :dxz 0.1024 -1.3409 0.3290
5 Li :dxz -0.0056 0.1660 -0.2016
6 Li :fxxx 0.4269 0.1004 -0.0567
7 Li :fxyy 0.4269 0.1004 -0.0567
8 Li :fxzz 0.4684 -0.6188 -0.0143
9 H :px 0.0114 -0.1425 -0.3854
10 H :px -0.1475 2.1709 0.0087
11 H :dxz 0.0003 -0.0106 0.9855
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3463 -0.2993 0.2781 -3.6100 -0.0229 0.5385 0.0000
2 Li :py -0.4754 -1.6133 0.0390 4.0630 0.0841 -0.3798 -0.0000
3 Li :py 1.0094 1.2504 -0.1767 0.6233 -0.0133 -0.1819 -0.0000
4 Li :dyz 0.0219 -0.0116 -0.2679 0.0937 -0.8711 1.2210 0.0000
5 Li :dyz -0.0923 0.1835 1.1419 -0.0036 0.6595 -0.6517 -0.0000
6 Li :fxxy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 0.6124
7 Li :fyyy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 -0.2041
8 Li :fyzz 0.0196 0.0533 -0.0529 -0.2142 0.5224 0.5273 -0.0000
9 H :py 0.0014 -0.0019 0.0051 -0.0068 0.0182 0.0349 -0.0000
10 H :py 0.0000 -0.0131 0.0574 0.0030 -0.2282 -0.2786 -0.0000
11 H :dyz 0.0004 -0.0017 -0.0118 0.0067 0.0029 0.0338 0.0000
Orbital 8 9 10
1 Li :py -5.7138 -3.1537 1.5539
2 Li :py 1.5097 1.8205 -0.7615
3 Li :py 2.6140 1.1706 -0.6088
4 Li :dyz 0.1024 -1.3409 0.3290
5 Li :dyz -0.0056 0.1660 -0.2016
6 Li :fxxy 0.4269 0.1004 -0.0567
7 Li :fyyy 0.4269 0.1004 -0.0567
8 Li :fyzz 0.4684 -0.6188 -0.0143
9 H :py 0.0114 -0.1425 -0.3854
10 H :py -0.1475 2.1709 0.0087
11 H :dyz 0.0003 -0.0106 0.9855
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2458 -1.2135 -0.8056 -0.1685
2 Li :dxy 1.1656 0.7806 0.4610 0.0573
3 Li :fxyz -0.0469 0.5586 -0.8332 -0.2013
4 H :dxy 0.0039 -0.0079 0.0193 1.0328
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4221
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 : -7.9941935615191158
Iter. 1: Coupled cluster CC2 energy : -7.9941912135879480
Iter. 2: Coupled cluster CC2 energy : -7.9942590593020446
Iter. 3: Coupled cluster CC2 energy : -7.9942618422253604
Iter. 4: Coupled cluster CC2 energy : -7.9942606806254570
Iter. 5: Coupled cluster CC2 energy : -7.9942610992718874
Iter. 6: Coupled cluster CC2 energy : -7.9942611361616764
Iter. 7: Coupled cluster CC2 energy : -7.9942611288833207
CC2 energy converged to within 0.10D-07 is -7.994261128883
Final 2-norm of the CC vector function: 1.48596448D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9659435002
Total MP2 energy: -7.9941935615
Total CC2 energy: -7.9942611289
+--------------------------------------------+
! 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 0.1548871069 4.2146925743
2 0.2489840159 6.7751997175
3 0.2710542247 7.3757606492
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.839374022009156
@@ 1 2 -7.745277113029975
@@ 1 3 -7.723206904212612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2663 %
Double Excitation Contribution : 3.7337 %
||T1||/||T2|| : 5.0777
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 | | 0.897175 |
| 1 1 | 2 1 | 2 | | -0.201017 |
| 1 1 | 3 1 | 3 | | -0.315988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078124 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098751 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.074253 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.061514 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.063596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3813 %
Double Excitation Contribution : 3.6187 %
||T1||/||T2|| : 5.1608
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 | | 0.896064 |
| 1 1 | 3 1 | 3 | | -0.374673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055024 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.092921 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.054932 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.056190 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078869 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.057145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9579 %
Double Excitation Contribution : 4.0421 %
||T1||/||T2|| : 4.8723
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 | | 0.381806 |
| 1 1 | 2 1 | 2 | | 0.310874 |
| 1 1 | 3 1 | 3 | | 0.827174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042893 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083705 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081479 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068188 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.065205 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.063026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040210
--------------------------
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 0.1366134381 3.7174407511
2 0.2249413306 6.1209649704
3 0.2698870970 7.3440014896
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.857647690830424
@@ 1 2 -7.769319798330219
@@ 1 3 -7.724374031890200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5026 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4974 %
||T1||/||T2|| : 14.1440
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 | | 0.850553 |
| 1 1 | 2 1 | 2 | | -0.358390 |
| 1 1 | 3 1 | 3 | | -0.250490 |
| 1 1 | 4 1 | 4 | | -0.217745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026977 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.029191 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.026575 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014215 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.014105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3203 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6797 %
||T1||/||T2|| : 12.0878
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 | | 0.287561 |
| 1 1 | 2 1 | 2 | | 0.793624 |
| 1 1 | 3 1 | 3 | | -0.410624 |
| 1 1 | 6 1 | 6 | | -0.261965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045402 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017673 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021497 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026289 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.026930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9867 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0133 %
||T1||/||T2|| : 9.8839
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 | | 0.412751 |
| 1 1 | 2 1 | 2 | | 0.254334 |
| 1 1 | 3 1 | 3 | | 0.831683 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041520 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030250 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024836 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.023545 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041387 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032918 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029903 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.030673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020132
*******************************************************************************
--------------------------
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 0.1909804335 5.1968419513
2 0.2765084406 7.5241774145
3 0.3547157971 9.6523078411
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.803280695427626
@@ 2 2 -7.717752688281217
@@ 2 3 -7.639545331751030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5976 %
Double Excitation Contribution : 4.4024 %
||T1||/||T2|| : 4.6599
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 | | 0.822624 |
| 2 1 | 2 1 | 2 | | -0.502256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077901 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087277 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073149 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.064499 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.062245 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048196 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043818 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195548
Printed all double excitations greater than 0.041964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7417 %
Double Excitation Contribution : 4.2583 %
||T1||/||T2|| : 4.7417
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 | | 0.521202 |
| 2 1 | 2 1 | 2 | | 0.801070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050589 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069772 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.051743 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.067847 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074687 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.070779 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.058174 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.064742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2238 %
Double Excitation Contribution : 3.7762 %
||T1||/||T2|| : 5.0480
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 | | 0.966689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061037 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083912 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065894 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.085297 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042838 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.067250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038865
*******************************************************************************
--------------------------
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 0.1706514876 4.6436631964
2 0.2670763548 7.2675173043
3 0.3341356873 9.0922945652
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.823609641234504
@@ 2 2 -7.727184774067920
@@ 2 3 -7.660125441589189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4580 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5420 %
||T1||/||T2|| : 13.5459
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 | | 0.732104 |
| 2 1 | 2 1 | 2 | | -0.588237 |
| 2 1 | 3 1 | 3 | | 0.278101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023714 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030503 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023482 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025437 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.024686 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016033 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9818 %
||T1||/||T2|| : 10.0428
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 | | 0.665328 |
| 2 1 | 2 1 | 2 | | 0.670198 |
| 2 1 | 3 1 | 3 | | -0.217189 |
| 2 1 | 4 1 | 4 | | 0.209701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032329 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040646 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029909 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032745 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027159 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025301 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.030969 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.021629 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022744 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.021157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2680 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7320 %
||T1||/||T2|| : 11.6452
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 | | 0.355283 |
| 2 1 | 3 1 | 3 | | 0.916961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021055 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018694 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.018747 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032697 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035537 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.028989 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.025245 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017111
*******************************************************************************
--------------------------
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 0.1909804335 5.1968419513
2 0.2765084406 7.5241774145
3 0.3547157971 9.6523078411
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.803280695427625
@@ 3 2 -7.717752688281217
@@ 3 3 -7.639545331751030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5976 %
Double Excitation Contribution : 4.4024 %
||T1||/||T2|| : 4.6599
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 | | 0.822624 |
| 3 1 | 2 1 | 2 | | -0.502256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077901 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087277 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073149 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.064499 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.062245 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048196 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043818 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195548
Printed all double excitations greater than 0.041964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7417 %
Double Excitation Contribution : 4.2583 %
||T1||/||T2|| : 4.7417
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 | | 0.521202 |
| 3 1 | 2 1 | 2 | | 0.801070 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050589 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069772 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.051743 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.067847 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074687 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.070779 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.058174 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.064742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2238 %
Double Excitation Contribution : 3.7762 %
||T1||/||T2|| : 5.0480
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 | | 0.966689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061037 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083912 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065894 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.085297 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042838 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.067250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038865
*******************************************************************************
--------------------------
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 0.1706514876 4.6436631964
2 0.2670763548 7.2675173043
3 0.3341356873 9.0922945652
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.823609641234504
@@ 3 2 -7.727184774067921
@@ 3 3 -7.660125441589190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4580 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5420 %
||T1||/||T2|| : 13.5459
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 | | 0.732104 |
| 3 1 | 2 1 | 2 | | -0.588237 |
| 3 1 | 3 1 | 3 | | 0.278101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023714 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030503 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023482 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025437 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.024686 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016033 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9818 %
||T1||/||T2|| : 10.0428
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 | | 0.665328 |
| 3 1 | 2 1 | 2 | | 0.670198 |
| 3 1 | 3 1 | 3 | | -0.217189 |
| 3 1 | 4 1 | 4 | | 0.209701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032329 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040646 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029909 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032745 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027159 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025301 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.030969 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.021629 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022744 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.021157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2680 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7320 %
||T1||/||T2|| : 11.6452
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 | | 0.355283 |
| 3 1 | 3 1 | 3 | | 0.916961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021055 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018694 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.018747 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032697 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035537 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.028989 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.025245 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017111
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3495674181 9.5122133215
2 0.7067811361 19.2324930466
3 0.7870714443 21.4173034722
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.644693710772067
@@ 4 2 -7.287479992790995
@@ 4 3 -7.207189684560791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6315 %
Double Excitation Contribution : 4.3685 %
||T1||/||T2|| : 4.6788
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 | | 0.974529 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.082299 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.092706 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.086105 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.071499 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.070458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0582 %
Double Excitation Contribution : 99.9418 %
||T1||/||T2|| : 0.0241
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 | | 0.023539 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004825
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.2216 %
Double Excitation Contribution : 34.7784 %
||T1||/||T2|| : 1.3694
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 | | 0.573408 |
| 4 1 | 3 1 | 3 | | 0.562761 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.382592 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.382593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.161520
Printed all double excitations greater than 0.117946
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3500675109 9.5258215398
2 0.7065733835 19.2268398117
3 0.7895064042 21.4835620999
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.644193617936848
@@ 4 2 -7.287687745354678
@@ 4 3 -7.204754724721608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2268 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7732 %
||T1||/||T2|| : 11.3285
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 | | 0.991701 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.034788 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.041987 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.034869 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.034771 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.035259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8941 %
Double Excitation Contribution (+/-): 0.0000 % / 4.1059 %
||T1||/||T2|| : 4.8327
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 | | -0.575507 |
| 4 1 | 3 1 | 3 | | -0.788836 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.130473 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.130488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.040526
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 : -7.9942611288833207
Iter. 1: Coupled cluster CCSD energy : -7.9997095952754300
Iter. 2: Coupled cluster CCSD energy : -8.0023329691029144
Iter. 3: Coupled cluster CCSD energy : -8.0023988420249346
Iter. 4: Coupled cluster CCSD energy : -8.0024348621276591
Iter. 5: Coupled cluster CCSD energy : -8.0024330452012276
Iter. 6: Coupled cluster CCSD energy : -8.0024334281762943
Iter. 7: Coupled cluster CCSD energy : -8.0024352543478336
Iter. 8: Coupled cluster CCSD energy : -8.0024356203202291
Iter. 9: Coupled cluster CCSD energy : -8.0024355195987127
Iter. 10: Coupled cluster CCSD energy : -8.0024354765657026
Iter. 11: Coupled cluster CCSD energy : -8.0024354691097699
CCSD energy converged to within 0.10D-07 is -8.002435469110
Final 2-norm of the CC vector function: 7.20711816D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9659435002
Total RSTAR energy: -7.9942611289
Total CCSD energy: -8.0024354691
+--------------------------------------------+
! 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 0.1464319341 3.9846156199
2 0.2411127770 6.5610124125
3 0.2654149928 7.2223093454
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.856003534992080
@@ 1 2 -7.761322692122347
@@ 1 3 -7.737020476264576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4430 %
Double Excitation Contribution : 8.5570 %
||T1||/||T2|| : 3.2690
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 | | 0.869511 |
| 1 1 | 2 1 | 2 | | -0.207242 |
| 1 1 | 3 1 | 3 | | -0.311097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094003 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134853 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.115146 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.105814 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.113939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.191252
Printed all double excitations greater than 0.058505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0076 %
Double Excitation Contribution : 7.9924 %
||T1||/||T2|| : 3.3929
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 | | 0.866058 |
| 1 1 | 3 1 | 3 | | -0.382358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078496 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116148 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090390 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.127963 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1844 %
Double Excitation Contribution : 7.8156 %
||T1||/||T2|| : 3.4344
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 | | 0.388369 |
| 1 1 | 2 1 | 2 | | 0.313913 |
| 1 1 | 3 1 | 3 | | 0.799372 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.089599 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104795 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.095136 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.098329 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.105985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192025
Printed all double excitations greater than 0.055913
--------------------------
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 0.1338031887 3.6409699754
2 0.2214360616 6.0255817500
3 0.2642168796 7.1897070266
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.868632280441509
@@ 1 2 -7.780999407514270
@@ 1 3 -7.738218589472916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7741 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2259 %
||T1||/||T2|| : 8.9763
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 | | 0.857690 |
| 1 1 | 2 1 | 2 | | -0.335048 |
| 1 1 | 3 1 | 3 | | -0.265979 |
| 1 1 | 4 1 | 4 | | -0.204476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037629 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040599 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044168 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.052157 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5398 %
||T1||/||T2|| : 7.9965
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 | | 0.233733 |
| 1 1 | 2 1 | 2 | | 0.808339 |
| 1 1 | 3 1 | 3 | | -0.412479 |
| 1 1 | 6 1 | 6 | | -0.256967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057965 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027111 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024920 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035122 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037399 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045535 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.025729 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.025647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9148 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0852 %
||T1||/||T2|| : 6.8524
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 | | 0.417167 |
| 1 1 | 2 1 | 2 | | 0.272923 |
| 1 1 | 3 1 | 3 | | 0.819307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044808 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042400 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032733 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032778 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030312 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053146 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047491 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.049090 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.052777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028881
*******************************************************************************
--------------------------
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 0.1826906333 4.9712650139
2 0.2701249104 7.3504727223
3 0.3454986270 9.4014958844
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.819744835823265
@@ 2 2 -7.732310558682100
@@ 2 3 -7.656936842069878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9815 %
Double Excitation Contribution : 9.0185 %
||T1||/||T2|| : 3.1762
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 | | 0.791812 |
| 2 1 | 2 1 | 2 | | -0.503036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6644 %
Double Excitation Contribution : 8.3356 %
||T1||/||T2|| : 3.3161
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 | | 0.530469 |
| 2 1 | 2 1 | 2 | | 0.769127 |
| 2 1 | 4 1 | 4 | | 0.192742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3702 %
Double Excitation Contribution : 8.6298 %
||T1||/||T2|| : 3.2539
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 | | 0.938321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092612 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.127184 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104391 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.134863 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120894 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.065897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191175
Printed all double excitations greater than 0.058753
*******************************************************************************
--------------------------
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 0.1657280217 4.5096888737
2 0.2621209664 7.1326743249
3 0.3277065562 8.9173490101
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.836707447376573
@@ 2 2 -7.740314502757910
@@ 2 3 -7.674728912865511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4210 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5790 %
||T1||/||T2|| : 7.8950
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 | | 0.734337 |
| 2 1 | 2 1 | 2 | | -0.584088 |
| 2 1 | 3 1 | 3 | | 0.266722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0028 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9972 %
||T1||/||T2|| : 7.0051
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 | | 0.653050 |
| 2 1 | 2 1 | 2 | | 0.677860 |
| 2 1 | 3 1 | 3 | | -0.205434 |
| 2 1 | 4 1 | 4 | | 0.212606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1213 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8787 %
||T1||/||T2|| : 7.2269
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 | | 0.329154 |
| 2 1 | 3 1 | 3 | | 0.920620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049975 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055276 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046782 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.047453 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027413
*******************************************************************************
--------------------------
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 0.1826906333 4.9712650139
2 0.2701249104 7.3504727223
3 0.3454986270 9.4014958844
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.819744835823264
@@ 3 2 -7.732310558682099
@@ 3 3 -7.656936842069880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9815 %
Double Excitation Contribution : 9.0185 %
||T1||/||T2|| : 3.1762
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 | | 0.791812 |
| 3 1 | 2 1 | 2 | | -0.503036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6644 %
Double Excitation Contribution : 8.3356 %
||T1||/||T2|| : 3.3161
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 | | 0.530469 |
| 3 1 | 2 1 | 2 | | 0.769127 |
| 3 1 | 4 1 | 4 | | 0.192742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3702 %
Double Excitation Contribution : 8.6298 %
||T1||/||T2|| : 3.2539
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 | | 0.938321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092612 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.127184 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104391 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.134863 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120894 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.065897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191175
Printed all double excitations greater than 0.058753
*******************************************************************************
--------------------------
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 0.1657280217 4.5096888737
2 0.2621209664 7.1326743249
3 0.3277065562 8.9173490101
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.836707447376573
@@ 3 2 -7.740314502757908
@@ 3 3 -7.674728912865511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4210 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5790 %
||T1||/||T2|| : 7.8950
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 | | 0.734337 |
| 3 1 | 2 1 | 2 | | -0.584088 |
| 3 1 | 3 1 | 3 | | 0.266722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0028 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9972 %
||T1||/||T2|| : 7.0051
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 | | 0.653050 |
| 3 1 | 2 1 | 2 | | 0.677860 |
| 3 1 | 3 1 | 3 | | -0.205434 |
| 3 1 | 4 1 | 4 | | 0.212606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1213 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8787 %
||T1||/||T2|| : 7.2269
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 | | 0.329154 |
| 3 1 | 3 1 | 3 | | 0.920620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049975 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055276 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046782 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.047453 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027413
*******************************************************************************
--------------------------
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 0.3417338540 9.2990511993
2 0.5918023299 16.1037605751
3 0.7150611033 19.4578024162
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.660701615088811
@@ 4 2 -7.410633139214427
@@ 4 3 -7.287374365785594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1887 %
Double Excitation Contribution : 8.8113 %
||T1||/||T2|| : 3.2170
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 | | 0.951199 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103251 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.125056 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.111719 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.117593 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.122804 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.059556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.190986
Printed all double excitations greater than 0.059368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2222 %
Double Excitation Contribution : 97.7778 %
||T1||/||T2|| : 0.1508
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 | | -0.045744 |
| 4 1 | 2 1 | 2 | | -0.030905 |
| 4 1 | 3 1 | 3 | | -0.138347 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.335549 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.368712 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252340 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.368712 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.351871 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251440 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.252340 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8856
Printed all single excitations greater than 0.029814
Printed all double excitations greater than 0.197765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7718 %
Double Excitation Contribution : 93.2282 %
||T1||/||T2|| : 0.2695
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 | | 0.097553 |
| 4 1 | 3 1 | 3 | | 0.238024 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.495201 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.454130 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.254505 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.254504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8045
Printed all single excitations greater than 0.052045
Printed all double excitations greater than 0.193110
*******************************************************************************
--------------------------
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 0.3416350632 9.2963629634
2 0.5838720129 15.8879656722
3 0.6996710284 19.0390171740
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.660800405943769
@@ 4 2 -7.418563456221191
@@ 4 3 -7.302764440722773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9250 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0750 %
||T1||/||T2|| : 6.8697
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 | | 0.985249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052463 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063825 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056147 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.060229 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.063480 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.030374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8880 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 | -0.338238 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.374514 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.262731 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.374514 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.367429 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267465 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.262731 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9006
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7845 %
Double Excitation Contribution (+/-): 0.0000 % / 99.2155 %
||T1||/||T2|| : 0.0889
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 | | -0.019247 |
| 4 1 | 2 1 | 2 | | 0.062619 |
| 4 1 | 3 1 | 3 | | 0.059589 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.512614 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.327013 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.284397 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.512614 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.327013 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.284397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.017715
Printed all double excitations greater than 0.199214
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0024354691097699
Iter. 1: Coupled cluster CC3 energy : -8.0024354763871965
CC3 energy converged to within 0.10D-07 is -8.002435476387
Final 2-norm of the CC vector function: 2.22090931D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9659435002
Total RSTAR energy: -8.0024354691
Total CC3 energy: -8.0024354764
+--------------------------------------------+
! 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= 0.265415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1464319434 3.9846158723
2 0.2411127760 6.5610123856
3 0.2654149956 7.2223094205
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.856003532993635
@@ 1 2 -7.761322700389657
@@ 1 3 -7.737020480780841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4430 %
Double Excitation Contribution : 8.5570 %
||T1||/||T2|| : 3.2690
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 | | 0.869511 |
| 1 1 | 2 1 | 2 | | -0.207242 |
| 1 1 | 3 1 | 3 | | -0.311097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094003 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134853 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.115146 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.105814 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.113939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.191252
Printed all double excitations greater than 0.058505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0076 %
Double Excitation Contribution : 7.9924 %
||T1||/||T2|| : 3.3929
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 | | 0.866058 |
| 1 1 | 3 1 | 3 | | -0.382358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078496 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116148 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090390 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.127963 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1844 %
Double Excitation Contribution : 7.8156 %
||T1||/||T2|| : 3.4344
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 | | 0.388369 |
| 1 1 | 2 1 | 2 | | 0.313913 |
| 1 1 | 3 1 | 3 | | 0.799372 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.089599 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104795 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.095136 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.098329 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.105985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192025
Printed all double excitations greater than 0.055913
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= 0.265415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146432 3.984616
2 0.241113 6.561012
3 0.265415 7.222309
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 -7.737020480780840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4430 %
Double Excitation Contribution : 8.5570 %
||T1||/||T2|| : 3.2690
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 | | 0.869511 |
| 1 1 | 2 1 | 2 | | -0.207242 |
| 1 1 | 3 1 | 3 | | -0.311097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094003 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134853 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.115146 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.105814 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.113939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.191252
Printed all double excitations greater than 0.058505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0076 %
Double Excitation Contribution : 7.9924 %
||T1||/||T2|| : 3.3929
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 | | 0.866058 |
| 1 1 | 3 1 | 3 | | -0.382358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078496 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116148 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090390 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.127963 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1844 %
Double Excitation Contribution : 7.8156 %
||T1||/||T2|| : 3.4344
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 | | 0.388369 |
| 1 1 | 2 1 | 2 | | 0.313913 |
| 1 1 | 3 1 | 3 | | 0.799372 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.089599 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104795 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.095136 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.098329 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.105985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192025
Printed all double excitations greater than 0.055913
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= 0.241113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146432 3.984616
2 0.241113 6.561012
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 -7.761322700389657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4430 %
Double Excitation Contribution : 8.5570 %
||T1||/||T2|| : 3.2690
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 | | 0.869511 |
| 1 1 | 2 1 | 2 | | -0.207242 |
| 1 1 | 3 1 | 3 | | -0.311097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094003 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134853 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.115146 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.105814 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.113939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.191252
Printed all double excitations greater than 0.058505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0076 %
Double Excitation Contribution : 7.9924 %
||T1||/||T2|| : 3.3929
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 | | 0.866058 |
| 1 1 | 3 1 | 3 | | -0.382358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078496 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116148 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090390 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.127963 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056542
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146432 3.984616
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 -7.856003532993635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4430 %
Double Excitation Contribution : 8.5570 %
||T1||/||T2|| : 3.2690
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 | | 0.869511 |
| 1 1 | 2 1 | 2 | | -0.207242 |
| 1 1 | 3 1 | 3 | | -0.311097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094003 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134853 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.115146 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.105814 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.113939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.191252
Printed all double excitations greater than 0.058505
--------------------------
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= 0.264217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1338031846 3.6409698641
2 0.2214360699 6.0255819759
3 0.2642168824 7.1897071016
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.868632291807529
@@ 1 2 -7.780999406489263
@@ 1 3 -7.738218593991188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7741 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2259 %
||T1||/||T2|| : 8.9763
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 | | 0.857690 |
| 1 1 | 2 1 | 2 | | -0.335048 |
| 1 1 | 3 1 | 3 | | -0.265979 |
| 1 1 | 4 1 | 4 | | -0.204475 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037629 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040599 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044168 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.052157 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5398 %
||T1||/||T2|| : 7.9965
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 | | 0.233733 |
| 1 1 | 2 1 | 2 | | 0.808339 |
| 1 1 | 3 1 | 3 | | -0.412479 |
| 1 1 | 6 1 | 6 | | -0.256967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057965 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027111 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024920 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035122 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037399 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045535 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.025729 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.025647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9148 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0852 %
||T1||/||T2|| : 6.8524
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 | | 0.417167 |
| 1 1 | 2 1 | 2 | | 0.272923 |
| 1 1 | 3 1 | 3 | | 0.819307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044808 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042400 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032733 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032778 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030312 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053146 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047491 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.049090 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.052777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028881
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= 0.264217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133803 3.640970
2 0.221436 6.025582
3 0.264217 7.189707
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 -7.738218593991188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7741 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2259 %
||T1||/||T2|| : 8.9763
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 | | 0.857690 |
| 1 1 | 2 1 | 2 | | -0.335048 |
| 1 1 | 3 1 | 3 | | -0.265979 |
| 1 1 | 4 1 | 4 | | -0.204475 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037629 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040599 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044168 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.052157 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5398 %
||T1||/||T2|| : 7.9965
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 | | 0.233733 |
| 1 1 | 2 1 | 2 | | 0.808339 |
| 1 1 | 3 1 | 3 | | -0.412479 |
| 1 1 | 6 1 | 6 | | -0.256967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057965 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027111 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024920 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035122 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037399 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045535 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.025729 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.025647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9148 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0852 %
||T1||/||T2|| : 6.8524
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 | | 0.417167 |
| 1 1 | 2 1 | 2 | | 0.272923 |
| 1 1 | 3 1 | 3 | | 0.819307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044808 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042400 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032733 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032778 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030312 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053146 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047491 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.049090 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.052777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028881
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= 0.221436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133803 3.640970
2 0.221436 6.025582
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 -7.780999406489263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7741 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2259 %
||T1||/||T2|| : 8.9763
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 | | 0.857690 |
| 1 1 | 2 1 | 2 | | -0.335048 |
| 1 1 | 3 1 | 3 | | -0.265979 |
| 1 1 | 4 1 | 4 | | -0.204475 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037629 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040599 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044168 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.052157 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5398 %
||T1||/||T2|| : 7.9965
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 | | 0.233733 |
| 1 1 | 2 1 | 2 | | 0.808339 |
| 1 1 | 3 1 | 3 | | -0.412479 |
| 1 1 | 6 1 | 6 | | -0.256967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057965 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027111 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024920 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035122 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037399 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045535 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.025729 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.025647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024818
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133803 3.640970
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 -7.868632291807529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7741 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2259 %
||T1||/||T2|| : 8.9763
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 | | 0.857690 |
| 1 1 | 2 1 | 2 | | -0.335048 |
| 1 1 | 3 1 | 3 | | -0.265979 |
| 1 1 | 4 1 | 4 | | -0.204475 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037629 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040599 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044168 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.052157 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022144
*******************************************************************************
--------------------------
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= 0.345499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1826906352 4.9712650671
2 0.2701249123 7.3504727740
3 0.3454986281 9.4014959134
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.819744841144605
@@ 2 2 -7.732310564061466
@@ 2 3 -7.656936848283141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9815 %
Double Excitation Contribution : 9.0185 %
||T1||/||T2|| : 3.1762
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 | | 0.791812 |
| 2 1 | 2 1 | 2 | | -0.503036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6644 %
Double Excitation Contribution : 8.3356 %
||T1||/||T2|| : 3.3161
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 | | 0.530469 |
| 2 1 | 2 1 | 2 | | 0.769127 |
| 2 1 | 4 1 | 4 | | 0.192742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3702 %
Double Excitation Contribution : 8.6298 %
||T1||/||T2|| : 3.2539
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 | | 0.938321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092612 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.127184 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104391 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.134863 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120894 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.065897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191175
Printed all double excitations greater than 0.058753
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= 0.345499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182691 4.971265
2 0.270125 7.350473
3 0.345499 9.401496
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 -7.656936848283141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9815 %
Double Excitation Contribution : 9.0185 %
||T1||/||T2|| : 3.1762
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 | | 0.791812 |
| 2 1 | 2 1 | 2 | | -0.503036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6644 %
Double Excitation Contribution : 8.3356 %
||T1||/||T2|| : 3.3161
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 | | 0.530469 |
| 2 1 | 2 1 | 2 | | 0.769127 |
| 2 1 | 4 1 | 4 | | 0.192742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3702 %
Double Excitation Contribution : 8.6298 %
||T1||/||T2|| : 3.2539
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 | | 0.938321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092612 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.127184 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104391 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.134863 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120894 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.065897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191175
Printed all double excitations greater than 0.058753
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= 0.270125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182691 4.971265
2 0.270125 7.350473
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 -7.732310564061465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9815 %
Double Excitation Contribution : 9.0185 %
||T1||/||T2|| : 3.1762
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 | | 0.791812 |
| 2 1 | 2 1 | 2 | | -0.503036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6644 %
Double Excitation Contribution : 8.3356 %
||T1||/||T2|| : 3.3161
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 | | 0.530469 |
| 2 1 | 2 1 | 2 | | 0.769127 |
| 2 1 | 4 1 | 4 | | 0.192742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057743
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182691 4.971265
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 -7.819744841144605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9815 %
Double Excitation Contribution : 9.0185 %
||T1||/||T2|| : 3.1762
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 | | 0.791812 |
| 2 1 | 2 1 | 2 | | -0.503036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060061
*******************************************************************************
--------------------------
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= 0.327707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1657280249 4.5096889602
2 0.2621209690 7.1326743978
3 0.3277065606 8.9173491282
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.836707451475151
@@ 2 2 -7.740314507355084
@@ 2 3 -7.674728915802851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4210 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5790 %
||T1||/||T2|| : 7.8950
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 | | 0.734337 |
| 2 1 | 2 1 | 2 | | -0.584088 |
| 2 1 | 3 1 | 3 | | 0.266722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0028 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9972 %
||T1||/||T2|| : 7.0051
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 | | 0.653050 |
| 2 1 | 2 1 | 2 | | 0.677860 |
| 2 1 | 3 1 | 3 | | -0.205434 |
| 2 1 | 4 1 | 4 | | 0.212606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1213 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8787 %
||T1||/||T2|| : 7.2269
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 | | 0.329154 |
| 2 1 | 3 1 | 3 | | 0.920620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049975 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055276 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046782 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.047453 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027413
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= 0.327707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165728 4.509689
2 0.262121 7.132674
3 0.327707 8.917349
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 -7.674728915802851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4210 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5790 %
||T1||/||T2|| : 7.8950
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 | | 0.734337 |
| 2 1 | 2 1 | 2 | | -0.584088 |
| 2 1 | 3 1 | 3 | | 0.266722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0028 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9972 %
||T1||/||T2|| : 7.0051
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 | | 0.653050 |
| 2 1 | 2 1 | 2 | | 0.677860 |
| 2 1 | 3 1 | 3 | | -0.205434 |
| 2 1 | 4 1 | 4 | | 0.212606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1213 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8787 %
||T1||/||T2|| : 7.2269
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 | | 0.329154 |
| 2 1 | 3 1 | 3 | | 0.920620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049975 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055276 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046782 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.047453 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027413
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= 0.262121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165728 4.509689
2 0.262121 7.132674
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 -7.740314507355084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4210 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5790 %
||T1||/||T2|| : 7.8950
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 | | 0.734337 |
| 2 1 | 2 1 | 2 | | -0.584088 |
| 2 1 | 3 1 | 3 | | 0.266722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0028 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9972 %
||T1||/||T2|| : 7.0051
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 | | 0.653050 |
| 2 1 | 2 1 | 2 | | 0.677860 |
| 2 1 | 3 1 | 3 | | -0.205434 |
| 2 1 | 4 1 | 4 | | 0.212606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028264
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165728 4.509689
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 -7.836707451475151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4210 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5790 %
||T1||/||T2|| : 7.8950
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 | | 0.734337 |
| 2 1 | 2 1 | 2 | | -0.584088 |
| 2 1 | 3 1 | 3 | | 0.266722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025132
*******************************************************************************
--------------------------
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= 0.345499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1826906352 4.9712650671
2 0.2701249123 7.3504727740
3 0.3454986281 9.4014959134
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.819744841144605
@@ 3 2 -7.732310564061464
@@ 3 3 -7.656936848283142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9815 %
Double Excitation Contribution : 9.0185 %
||T1||/||T2|| : 3.1762
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 | | 0.791812 |
| 3 1 | 2 1 | 2 | | -0.503036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6644 %
Double Excitation Contribution : 8.3356 %
||T1||/||T2|| : 3.3161
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 | | 0.530469 |
| 3 1 | 2 1 | 2 | | 0.769127 |
| 3 1 | 4 1 | 4 | | 0.192742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3702 %
Double Excitation Contribution : 8.6298 %
||T1||/||T2|| : 3.2539
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 | | 0.938321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092612 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.127184 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104391 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.134863 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120894 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.065897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191175
Printed all double excitations greater than 0.058753
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= 0.345499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182691 4.971265
2 0.270125 7.350473
3 0.345499 9.401496
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 -7.656936848283143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9815 %
Double Excitation Contribution : 9.0185 %
||T1||/||T2|| : 3.1762
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 | | 0.791812 |
| 3 1 | 2 1 | 2 | | -0.503036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6644 %
Double Excitation Contribution : 8.3356 %
||T1||/||T2|| : 3.3161
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 | | 0.530469 |
| 3 1 | 2 1 | 2 | | 0.769127 |
| 3 1 | 4 1 | 4 | | 0.192742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3702 %
Double Excitation Contribution : 8.6298 %
||T1||/||T2|| : 3.2539
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 | | 0.938321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092612 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.127184 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104391 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.134863 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120894 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.065897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191175
Printed all double excitations greater than 0.058753
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= 0.270125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182691 4.971265
2 0.270125 7.350473
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 -7.732310564061465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9815 %
Double Excitation Contribution : 9.0185 %
||T1||/||T2|| : 3.1762
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 | | 0.791812 |
| 3 1 | 2 1 | 2 | | -0.503036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6644 %
Double Excitation Contribution : 8.3356 %
||T1||/||T2|| : 3.3161
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 | | 0.530469 |
| 3 1 | 2 1 | 2 | | 0.769127 |
| 3 1 | 4 1 | 4 | | 0.192742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057743
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182691 4.971265
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 -7.819744841144604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9815 %
Double Excitation Contribution : 9.0185 %
||T1||/||T2|| : 3.1762
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 | | 0.791812 |
| 3 1 | 2 1 | 2 | | -0.503036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060061
*******************************************************************************
--------------------------
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= 0.327707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1657280249 4.5096889602
2 0.2621209690 7.1326743978
3 0.3277065606 8.9173491282
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.836707451475149
@@ 3 2 -7.740314507355083
@@ 3 3 -7.674728915802852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4210 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5790 %
||T1||/||T2|| : 7.8950
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 | | 0.734337 |
| 3 1 | 2 1 | 2 | | -0.584088 |
| 3 1 | 3 1 | 3 | | 0.266722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0028 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9972 %
||T1||/||T2|| : 7.0051
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 | | 0.653050 |
| 3 1 | 2 1 | 2 | | 0.677860 |
| 3 1 | 3 1 | 3 | | -0.205434 |
| 3 1 | 4 1 | 4 | | 0.212606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1213 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8787 %
||T1||/||T2|| : 7.2269
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 | | 0.329154 |
| 3 1 | 3 1 | 3 | | 0.920620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049975 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055276 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046782 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.047453 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027413
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= 0.327707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165728 4.509689
2 0.262121 7.132674
3 0.327707 8.917349
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 -7.674728915802852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4210 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5790 %
||T1||/||T2|| : 7.8950
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 | | 0.734337 |
| 3 1 | 2 1 | 2 | | -0.584088 |
| 3 1 | 3 1 | 3 | | 0.266722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0028 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9972 %
||T1||/||T2|| : 7.0051
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 | | 0.653050 |
| 3 1 | 2 1 | 2 | | 0.677860 |
| 3 1 | 3 1 | 3 | | -0.205434 |
| 3 1 | 4 1 | 4 | | 0.212606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1213 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8787 %
||T1||/||T2|| : 7.2269
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 | | 0.329154 |
| 3 1 | 3 1 | 3 | | 0.920620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049975 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055276 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046782 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.047453 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027413
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= 0.262121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165728 4.509689
2 0.262121 7.132674
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 -7.740314507355083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4210 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5790 %
||T1||/||T2|| : 7.8950
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 | | 0.734337 |
| 3 1 | 2 1 | 2 | | -0.584088 |
| 3 1 | 3 1 | 3 | | 0.266722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0028 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9972 %
||T1||/||T2|| : 7.0051
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 | | 0.653050 |
| 3 1 | 2 1 | 2 | | 0.677860 |
| 3 1 | 3 1 | 3 | | -0.205434 |
| 3 1 | 4 1 | 4 | | 0.212606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028264
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165728 4.509689
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 -7.836707451475149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4210 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5790 %
||T1||/||T2|| : 7.8950
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 | | 0.734337 |
| 3 1 | 2 1 | 2 | | -0.584088 |
| 3 1 | 3 1 | 3 | | 0.266722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025132
*******************************************************************************
--------------------------
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= 0.715061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3417338558 9.2990512487
2 0.5918023371 16.1037607707
3 0.7150611103 19.4578026058
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.660701620551109
@@ 4 2 -7.410633139306152
@@ 4 3 -7.287374366094006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1887 %
Double Excitation Contribution : 8.8113 %
||T1||/||T2|| : 3.2170
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 | | 0.951199 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103251 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.125056 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.111719 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.117593 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.122804 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.059556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.190986
Printed all double excitations greater than 0.059368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2222 %
Double Excitation Contribution : 97.7778 %
||T1||/||T2|| : 0.1508
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 | | -0.045744 |
| 4 1 | 2 1 | 2 | | -0.030905 |
| 4 1 | 3 1 | 3 | | -0.138347 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.335549 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.368712 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252340 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.368712 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.351871 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251440 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.252340 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8856
Printed all single excitations greater than 0.029814
Printed all double excitations greater than 0.197765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7718 %
Double Excitation Contribution : 93.2282 %
||T1||/||T2|| : 0.2695
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 | | 0.097553 |
| 4 1 | 3 1 | 3 | | 0.238024 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.495201 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.454130 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.254505 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.254504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8045
Printed all single excitations greater than 0.052045
Printed all double excitations greater than 0.193110
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= 0.715061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341734 9.299051
2 0.591802 16.103761
3 0.715061 19.457803
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.287374366094006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1887 %
Double Excitation Contribution : 8.8113 %
||T1||/||T2|| : 3.2170
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 | | 0.951199 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103251 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.125056 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.111719 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.117593 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.122804 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.059556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.190986
Printed all double excitations greater than 0.059368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2222 %
Double Excitation Contribution : 97.7778 %
||T1||/||T2|| : 0.1508
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 | | -0.045744 |
| 4 1 | 2 1 | 2 | | -0.030905 |
| 4 1 | 3 1 | 3 | | -0.138347 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.335549 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.368712 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252340 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.368712 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.351871 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251440 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.252340 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8856
Printed all single excitations greater than 0.029814
Printed all double excitations greater than 0.197765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7718 %
Double Excitation Contribution : 93.2282 %
||T1||/||T2|| : 0.2695
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 | | 0.097553 |
| 4 1 | 3 1 | 3 | | 0.238024 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.495201 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.454130 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.254505 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.254504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8045
Printed all single excitations greater than 0.052045
Printed all double excitations greater than 0.193110
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= 0.591802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341734 9.299051
2 0.591802 16.103761
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.410633139306152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1887 %
Double Excitation Contribution : 8.8113 %
||T1||/||T2|| : 3.2170
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 | | 0.951199 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103251 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.125056 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.111719 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.117593 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.122804 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.059556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.190986
Printed all double excitations greater than 0.059368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2222 %
Double Excitation Contribution : 97.7778 %
||T1||/||T2|| : 0.1508
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 | | -0.045744 |
| 4 1 | 2 1 | 2 | | -0.030905 |
| 4 1 | 3 1 | 3 | | -0.138347 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.335549 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.368712 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252340 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.368712 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.351871 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251440 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.252340 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8856
Printed all single excitations greater than 0.029814
Printed all double excitations greater than 0.197765
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341734 9.299051
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 -7.660701620551109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1887 %
Double Excitation Contribution : 8.8113 %
||T1||/||T2|| : 3.2170
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 | | 0.951199 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103251 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.125056 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.111719 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.117593 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.122804 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.059556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.190986
Printed all double excitations greater than 0.059368
*******************************************************************************
--------------------------
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= 0.699671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3416350664 9.2963630506
2 0.5838720202 15.8879658702
3 0.6996710357 19.0390173719
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.660800410015272
@@ 4 2 -7.418563456221190
@@ 4 3 -7.302764440729516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9250 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0750 %
||T1||/||T2|| : 6.8697
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 | | 0.985249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052463 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063825 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056147 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.060229 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.063480 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.030374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8880 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 | -0.338238 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.374514 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.262731 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.374514 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.367429 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267465 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.262731 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9006
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7845 %
Double Excitation Contribution (+/-): 0.0000 % / 99.2155 %
||T1||/||T2|| : 0.0889
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 | | -0.019247 |
| 4 1 | 2 1 | 2 | | 0.062619 |
| 4 1 | 3 1 | 3 | | 0.059589 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.512614 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.327013 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.284397 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.512614 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.327013 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.284397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.017715
Printed all double excitations greater than 0.199214
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= 0.699671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341635 9.296363
2 0.583872 15.887966
3 0.699671 19.039017
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.302764440729516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9250 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0750 %
||T1||/||T2|| : 6.8697
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 | | 0.985249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052463 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063825 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056147 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.060229 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.063480 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.030374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8880 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 | -0.338238 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.374514 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.262731 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.374514 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.367429 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267465 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.262731 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9006
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7845 %
Double Excitation Contribution (+/-): 0.0000 % / 99.2155 %
||T1||/||T2|| : 0.0889
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 | | -0.019247 |
| 4 1 | 2 1 | 2 | | 0.062619 |
| 4 1 | 3 1 | 3 | | 0.059589 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.512614 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.327013 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.284397 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.512614 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.327013 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.284397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.017715
Printed all double excitations greater than 0.199214
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= 0.583872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341635 9.296363
2 0.583872 15.887966
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.418563456221190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9250 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0750 %
||T1||/||T2|| : 6.8697
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 | | 0.985249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052463 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063825 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056147 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.060229 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.063480 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.030374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8880 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 | -0.338238 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.374514 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.262731 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.374514 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.367429 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267465 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.262731 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9006
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= 0.341635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341635 9.296363
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 -7.660800410015272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9250 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0750 %
||T1||/||T2|| : 6.8697
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 | | 0.985249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052463 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063825 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056147 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.060229 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.063480 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.030374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028810
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9659435002
Total MP2 energy: -7.9941935615
Total CC2 energy: -7.9942611289
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1548871 | 4.21469 | 33993.790 | 96.27 |
| ^1A1 | 2 | 0.2489840 | 6.77520 | 54645.675 | 96.38 |
| ^1A1 | 3 | 0.2710542 | 7.37576 | 59489.525 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1366134 | 3.71744 | 29983.184 | 99.50 |
| ^3A1 | 2 | 0.2249413 | 6.12096 | 49368.915 | 99.32 |
| ^3A1 | 3 | 0.2698871 | 7.34400 | 59233.371 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1909804 | 5.19684 | 41915.360 | 95.60 |
| ^1B1 | 2 | 0.2765084 | 7.52418 | 60686.588 | 95.74 |
| ^1B1 | 3 | 0.3547158 | 9.65231 | 77851.118 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1706515 | 4.64366 | 37453.672 | 99.46 |
| ^3B1 | 2 | 0.2670764 | 7.26752 | 58616.484 | 99.02 |
| ^3B1 | 3 | 0.3341357 | 9.09229 | 73334.306 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1909804 | 5.19684 | 41915.360 | 95.60 |
| ^1B2 | 2 | 0.2765084 | 7.52418 | 60686.588 | 95.74 |
| ^1B2 | 3 | 0.3547158 | 9.65231 | 77851.118 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1706515 | 4.64366 | 37453.672 | 99.46 |
| ^3B2 | 2 | 0.2670764 | 7.26752 | 58616.484 | 99.02 |
| ^3B2 | 3 | 0.3341357 | 9.09229 | 73334.306 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3495674 | 9.51221 | 76721.180 | 95.63 |
| ^1A2 | 2 | 0.7067811 | 19.23249 | 155120.528 | 0.06 |
| ^1A2 | 3 | 0.7870714 | 21.41730 | 172742.214 | 65.22 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3500675 | 9.52582 | 76830.937 | 99.23 |
| ^3A2 | 2 | 0.7065734 | 19.22684 | 155074.931 | 0.00 |
| ^3A2 | 3 | 0.7895064 | 21.48356 | 173276.625 | 95.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8393740220
2 ^1A1 -7.7452771130
3 ^1A1 -7.7232069042
1 ^3A1 -7.8576476908
2 ^3A1 -7.7693197983
3 ^3A1 -7.7243740319
1 ^1B1 -7.8032806954
2 ^1B1 -7.7177526883
3 ^1B1 -7.6395453318
1 ^3B1 -7.8236096412
2 ^3B1 -7.7271847741
3 ^3B1 -7.6601254416
1 ^1B2 -7.8032806954
2 ^1B2 -7.7177526883
3 ^1B2 -7.6395453318
1 ^3B2 -7.8236096412
2 ^3B2 -7.7271847741
3 ^3B2 -7.6601254416
1 ^1A2 -7.6446937108
2 ^1A2 -7.2874799928
3 ^1A2 -7.2071896846
1 ^3A2 -7.6441936179
2 ^3A2 -7.2876877454
3 ^3A2 -7.2047547247
Total SCF energy: -7.9659435002
Total RSTAR energy: -7.9942611289
Total CCSD energy: -8.0024354691
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1464319 | 3.98462 | 32138.094 | 91.44 |
| ^1A1 | 2 | 0.2411128 | 6.56101 | 52918.137 | 92.01 |
| ^1A1 | 3 | 0.2654150 | 7.22231 | 58251.857 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1338032 | 3.64097 | 29366.405 | 98.77 |
| ^3A1 | 2 | 0.2214361 | 6.02558 | 48599.598 | 98.46 |
| ^3A1 | 3 | 0.2642169 | 7.18971 | 57988.902 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1826906 | 4.97127 | 40095.959 | 90.98 |
| ^1B1 | 2 | 0.2701249 | 7.35047 | 59285.565 | 91.66 |
| ^1B1 | 3 | 0.3454986 | 9.40150 | 75828.183 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1657280 | 4.50969 | 36373.096 | 98.42 |
| ^3B1 | 2 | 0.2621210 | 7.13267 | 57528.902 | 98.00 |
| ^3B1 | 3 | 0.3277066 | 8.91735 | 71923.275 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1826906 | 4.97127 | 40095.959 | 90.98 |
| ^1B2 | 2 | 0.2701249 | 7.35047 | 59285.565 | 91.66 |
| ^1B2 | 3 | 0.3454986 | 9.40150 | 75828.183 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1657280 | 4.50969 | 36373.096 | 98.42 |
| ^3B2 | 2 | 0.2621210 | 7.13267 | 57528.902 | 98.00 |
| ^3B2 | 3 | 0.3277066 | 8.91735 | 71923.275 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3417339 | 9.29905 | 75001.911 | 91.19 |
| ^1A2 | 2 | 0.5918023 | 16.10376 | 129885.597 | 2.22 |
| ^1A2 | 3 | 0.7150611 | 19.45780 | 156937.771 | 6.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3416351 | 9.29636 | 74980.229 | 97.92 |
| ^3A2 | 2 | 0.5838720 | 15.88797 | 128145.094 | 0.00 |
| ^3A2 | 3 | 0.6996710 | 19.03902 | 153560.040 | 0.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8560035350
2 ^1A1 -7.7613226921
3 ^1A1 -7.7370204763
1 ^3A1 -7.8686322804
2 ^3A1 -7.7809994075
3 ^3A1 -7.7382185895
1 ^1B1 -7.8197448358
2 ^1B1 -7.7323105587
3 ^1B1 -7.6569368421
1 ^3B1 -7.8367074474
2 ^3B1 -7.7403145028
3 ^3B1 -7.6747289129
1 ^1B2 -7.8197448358
2 ^1B2 -7.7323105587
3 ^1B2 -7.6569368421
1 ^3B2 -7.8367074474
2 ^3B2 -7.7403145028
3 ^3B2 -7.6747289129
1 ^1A2 -7.6607016151
2 ^1A2 -7.4106331392
3 ^1A2 -7.2873743658
1 ^3A2 -7.6608004059
2 ^3A2 -7.4185634562
3 ^3A2 -7.3027644407
Total SCF energy: -7.9659435002
Total RSTAR energy: -8.0024354691
Total CC3 energy: -8.0024354764
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1464319 | 3.98462 | 32138.097 | 91.44 |
| ^1A1 | 2 | 0.2411128 | 6.56101 | 52918.137 | 92.01 |
| ^1A1 | 3 | 0.2654150 | 7.22231 | 58251.858 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1338032 | 3.64097 | 29366.404 | 98.77 |
| ^3A1 | 2 | 0.2214361 | 6.02558 | 48599.599 | 98.46 |
| ^3A1 | 3 | 0.2642169 | 7.18971 | 57988.902 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1826906 | 4.97127 | 40095.959 | 90.98 |
| ^1B1 | 2 | 0.2701249 | 7.35047 | 59285.565 | 91.66 |
| ^1B1 | 3 | 0.3454986 | 9.40150 | 75828.183 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1657280 | 4.50969 | 36373.097 | 98.42 |
| ^3B1 | 2 | 0.2621210 | 7.13267 | 57528.903 | 98.00 |
| ^3B1 | 3 | 0.3277066 | 8.91735 | 71923.276 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1826906 | 4.97127 | 40095.959 | 90.98 |
| ^1B2 | 2 | 0.2701249 | 7.35047 | 59285.565 | 91.66 |
| ^1B2 | 3 | 0.3454986 | 9.40150 | 75828.183 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1657280 | 4.50969 | 36373.097 | 98.42 |
| ^3B2 | 2 | 0.2621210 | 7.13267 | 57528.903 | 98.00 |
| ^3B2 | 3 | 0.3277066 | 8.91735 | 71923.276 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3417339 | 9.29905 | 75001.911 | 91.19 |
| ^1A2 | 2 | 0.5918023 | 16.10376 | 129885.599 | 2.22 |
| ^1A2 | 3 | 0.7150611 | 19.45780 | 156937.772 | 6.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3416351 | 9.29636 | 74980.230 | 97.92 |
| ^3A2 | 2 | 0.5838720 | 15.88797 | 128145.095 | 0.00 |
| ^3A2 | 3 | 0.6996710 | 19.03902 | 153560.041 | 0.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8560035330
2 ^1A1 -7.7613227004
3 ^1A1 -7.7370204808
1 ^3A1 -7.8686322918
2 ^3A1 -7.7809994065
3 ^3A1 -7.7382185940
1 ^1B1 -7.8197448411
2 ^1B1 -7.7323105641
3 ^1B1 -7.6569368483
1 ^3B1 -7.8367074515
2 ^3B1 -7.7403145074
3 ^3B1 -7.6747289158
1 ^1B2 -7.8197448411
2 ^1B2 -7.7323105641
3 ^1B2 -7.6569368483
1 ^3B2 -7.8367074515
2 ^3B2 -7.7403145074
3 ^3B2 -7.6747289158
1 ^1A2 -7.6607016206
2 ^1A2 -7.4106331393
3 ^1A2 -7.2873743661
1 ^3A2 -7.6608004100
2 ^3A2 -7.4185634562
3 ^3A2 -7.3027644407
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 280.664 45.413
Date and time (Linux) : Wed Oct 9 17:26:42 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 41 seconds
Total wall time used in DALTON: 45.53 seconds
Date and time (Linux) : Wed Oct 9 17:26:42 2019
Host name : nazare066.cluster
Reference in New Issue Copy Permalink