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BSE-PES/Data/diatomics/LIH/TZ/lih_lih-26.out
Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:24:08 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.32657035 Isotope 1
1 : 0.00000000 0.00000000 2.27342965 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3265703536
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.2734296464
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.668178 0.000000 1.000000 0.000000
IC 1.668178 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 302952.78 MHz ( 10.105417 cm-1)
@ Nuclear repulsion energy : 1.153846153846 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.29371859 3.28830444 10.96860295
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.07 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.490144 -0.580400 -0.166641 -0.066814
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:24:09 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.93987151658 6.89D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.954955
@ MULPOP Li 0.63; H -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97541558237 1.45D-01 -3.55D-02 2 0 0 0
Virial theorem: -V/T = 1.981467
@ MULPOP Li 0.41; H -0.41;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.97812024131 2.34D-02 -2.70D-03 2 0 0 0
Virial theorem: -V/T = 1.985719
@ MULPOP Li 0.32; H -0.32;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.97823888915 3.62D-03 -1.19D-04 2 0 0 0
Virial theorem: -V/T = 1.986069
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 5 -7.97824401684 7.25D-04 -5.13D-06 2 0 0 0
Virial theorem: -V/T = 1.986052
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 6 -7.97824428685 1.92D-04 -2.70D-07 2 0 0 0
Virial theorem: -V/T = 1.986061
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 7 -7.97824431060 3.05D-05 -2.38D-08 2 0 0 0
Virial theorem: -V/T = 1.986066
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 8 -7.97824431109 2.01D-06 -4.90D-10 2 0 0 0
Virial theorem: -V/T = 1.986066
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 9 -7.97824431110 3.54D-07 -1.22D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.978244311096 3.54D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.42796843 -0.31257788 0.00271965 0.07035217 0.10575114
0.19891419 0.23190267 0.28136359 0.38855004 0.44971279
0.60542930 0.72845013 0.78283489 0.83625609 0.94623930
1.18621972 1.33378331 1.74085985 2.84246311 3.72842120
3.97405783 4.66023438
2 B1 0.03570257 0.12492304 0.23679799 0.37428204 0.72432247
0.74935755 0.76047208 0.95262115 1.43281391 3.74924000
4.48277961
3 B2 0.03570257 0.12492304 0.23679799 0.37428204 0.72432247
0.74935755 0.76047208 0.95262115 1.43281391 3.74924000
4.48277961
4 A2 0.23190267 0.72845013 0.78283489 3.72842120
E(LUMO) : 0.00271965 au (symmetry 1)
- E(HOMO) : -0.31257788 au (symmetry 1)
------------------------------------------
gap : 0.31529753 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.190 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.978244311096
@ Nuclear repulsion: 1.153846153846
@ Electronic energy: -9.132090464942
@ Final gradient norm: 0.000000354337
Date and time (Linux) : Wed Oct 9 17:24:09 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9932 -0.0098 -0.0262 0.0088 -0.0575 -0.0771 0.0000
2 Li :s -0.0259 0.7732 0.1776 -0.0442 -0.9370 -0.7087 0.0000
3 Li :s -0.0132 -0.1316 -0.3848 0.6177 -1.1576 -0.4741 0.0000
4 Li :s 0.0127 -0.3079 1.0707 -0.7501 2.9392 1.0156 -0.0000
5 Li :pz -0.1275 0.7798 -0.3578 0.1508 0.5351 0.2778 0.0000
6 Li :pz 0.0627 -0.3240 0.1037 1.2612 0.4403 -1.1108 -0.0000
7 Li :pz 0.0496 -0.2885 -0.3836 -1.4704 -0.5453 0.3639 -0.0000
8 Li :dxx 0.0042 -0.0152 0.0234 0.0046 0.0595 0.1072 0.1217
9 Li :dyy 0.0042 -0.0152 0.0234 0.0046 0.0595 0.1072 -0.1217
10 Li :dzz -0.0062 0.0149 0.0199 -0.0505 0.1090 -0.0585 -0.0000
11 Li :dxx 0.0023 -0.0156 -0.0738 -0.0211 -0.2688 -0.3704 -0.5821
12 Li :dyy 0.0023 -0.0156 -0.0738 -0.0211 -0.2688 -0.3704 0.5821
13 Li :dzz 0.0022 -0.0083 -0.0187 0.2237 -0.3831 0.4738 0.0000
14 Li :fxxz 0.0033 -0.0074 -0.0026 -0.0294 -0.0152 0.0636 0.0234
15 Li :fyyz 0.0033 -0.0074 -0.0026 -0.0294 -0.0152 0.0636 -0.0234
16 Li :fzzz 0.0000 -0.0004 -0.0003 -0.0237 -0.0051 0.0542 0.0000
17 H :s 0.0005 0.7540 -0.1142 0.1357 -0.0174 0.2945 -0.0000
18 H :s 0.0327 -0.1061 0.0037 0.1132 -0.0553 -0.1505 0.0000
19 H :s 0.0078 0.0049 -0.0688 -0.5976 -0.1116 0.0058 -0.0000
21 H :pz -0.0095 -0.0099 0.0031 -0.0218 0.0542 -0.0734 0.0000
24 H :dzz -0.0005 0.0028 0.0002 -0.0039 -0.0010 0.0164 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0081 -0.1272 0.0518 0.1390 0.0000
2 Li :s 0.0756 0.4701 -0.2292 0.3065 0.0000
3 Li :s 3.5713 -1.4557 -4.3509 1.6401 0.0000
4 Li :s -0.3142 1.8193 -0.4638 -0.4483 -0.0000
5 Li :pz -1.0105 -1.0368 -3.6973 0.3183 0.0000
6 Li :pz 4.9351 0.2034 -0.2184 1.3761 -0.0000
7 Li :pz -0.6012 0.3423 1.4092 -0.3480 -0.0000
8 Li :dxx 0.0644 0.1528 -0.1197 -0.4190 0.6096
9 Li :dyy 0.0644 0.1528 -0.1197 -0.4190 -0.6096
10 Li :dzz -0.1477 0.4573 0.0112 0.4239 -0.0000
11 Li :dxx -0.3190 -0.5858 0.5408 0.2551 -0.3926
12 Li :dyy -0.3190 -0.5858 0.5408 0.2551 0.3926
13 Li :dzz 1.3760 -1.1812 -1.0381 0.0560 0.0000
14 Li :fxxz -0.0393 -0.1177 -0.2361 -0.0327 -0.2765
15 Li :fyyz -0.0393 -0.1177 -0.2361 -0.0327 0.2765
16 Li :fzzz -0.0169 -0.0674 -0.2224 -0.0677 0.0000
17 H :s -0.5525 0.3017 0.3418 0.0205 -0.0000
18 H :s 0.7942 -0.5604 -0.9608 1.1070 0.0000
19 H :s -5.4628 1.6865 7.2761 -3.0084 -0.0000
20 H :pz 0.0027 -0.0137 0.0327 -0.0250 -0.0000
21 H :pz -0.0053 0.1468 -0.0208 0.2536 0.0000
22 H :dxx -0.0257 0.0130 0.0409 -0.0493 0.0036
23 H :dyy -0.0257 0.0130 0.0409 -0.0493 -0.0036
24 H :dzz -0.0264 0.0103 0.0280 -0.0577 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3469 0.3071 0.3193 -3.6198 -0.1273 0.3267 0.0000
2 Li :px -0.4632 1.6048 0.0144 4.0701 0.1596 -0.2565 -0.0000
3 Li :px 1.0008 -1.2599 -0.1919 0.6251 0.0211 -0.1034 -0.0000
4 Li :dxz 0.0201 0.0092 -0.2472 0.1000 -0.9732 1.0713 -0.0000
5 Li :dxz -0.0937 -0.1826 1.1366 -0.0085 0.7111 -0.5923 0.0000
6 Li :fxxx 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 -0.2041
7 Li :fxyy 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 0.6124
8 Li :fxzz 0.0183 -0.0535 -0.0422 -0.2126 0.4806 0.5294 0.0000
9 H :px 0.0009 0.0017 0.0075 -0.0047 0.0157 0.0248 0.0000
10 H :px 0.0029 0.0144 0.0312 0.0029 -0.1944 -0.1674 0.0000
11 H :dxz 0.0006 0.0009 -0.0107 0.0048 0.0046 0.0363 0.0000
Orbital 8 9 10
1 Li :px -5.7955 -2.1321 1.2181
2 Li :px 1.5540 1.2595 -0.6396
3 Li :px 2.6452 0.7859 -0.4648
4 Li :dxz 0.0731 -1.1552 0.3433
5 Li :dxz 0.0018 0.0877 -0.1997
6 Li :fxxx 0.4282 0.0839 -0.0437
7 Li :fxyy 0.4282 0.0839 -0.0437
8 Li :fxzz 0.4635 -0.6229 0.0305
9 H :px 0.0090 -0.1398 -0.3882
10 H :px -0.1131 1.9941 -0.0002
11 H :dxz 0.0041 -0.0085 0.9802
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3469 0.3071 0.3193 -3.6198 -0.1273 0.3267 -0.0000
2 Li :py -0.4632 1.6048 0.0144 4.0701 0.1596 -0.2565 -0.0000
3 Li :py 1.0008 -1.2599 -0.1919 0.6251 0.0211 -0.1034 0.0000
4 Li :dyz 0.0201 0.0092 -0.2472 0.1000 -0.9732 1.0713 -0.0000
5 Li :dyz -0.0937 -0.1826 1.1366 -0.0085 0.7111 -0.5923 0.0000
6 Li :fxxy 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 0.6124
7 Li :fyyy 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 -0.2041
8 Li :fyzz 0.0183 -0.0535 -0.0422 -0.2126 0.4806 0.5294 0.0000
9 H :py 0.0009 0.0017 0.0075 -0.0047 0.0157 0.0248 0.0000
10 H :py 0.0029 0.0144 0.0312 0.0029 -0.1944 -0.1674 0.0000
11 H :dyz 0.0006 0.0009 -0.0107 0.0048 0.0046 0.0363 0.0000
Orbital 8 9 10
1 Li :py -5.7955 -2.1321 1.2181
2 Li :py 1.5540 1.2595 -0.6396
3 Li :py 2.6452 0.7859 -0.4648
4 Li :dyz 0.0731 -1.1552 0.3433
5 Li :dyz 0.0018 0.0877 -0.1997
6 Li :fxxy 0.4282 0.0839 -0.0437
7 Li :fyyy 0.4282 0.0839 -0.0437
8 Li :fyzz 0.4635 -0.6229 0.0305
9 H :py 0.0090 -0.1398 -0.3882
10 H :py -0.1131 1.9941 -0.0002
11 H :dyz 0.0041 -0.0085 0.9802
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2434 -1.2193 -0.7967 -0.1373
2 Li :dxy 1.1642 0.7852 0.4562 0.0399
3 Li :fxyz -0.0468 0.5530 -0.8356 -0.1878
4 H :dxy 0.0028 -0.0073 0.0147 1.0266
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:24:09 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -8.0218473828269037
Iter. 1: Coupled cluster CC2 energy : -8.0218444869860583
Iter. 2: Coupled cluster CC2 energy : -8.0219658863703280
Iter. 3: Coupled cluster CC2 energy : -8.0219689749685887
Iter. 4: Coupled cluster CC2 energy : -8.0219662797759543
Iter. 5: Coupled cluster CC2 energy : -8.0219669803980782
Iter. 6: Coupled cluster CC2 energy : -8.0219670132808858
Iter. 7: Coupled cluster CC2 energy : -8.0219669911116682
Iter. 8: Coupled cluster CC2 energy : -8.0219669933009730
CC2 energy converged to within 0.10D-07 is -8.021966993301
Final 2-norm of the CC vector function: 3.25767511D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9782443111
Total MP2 energy: -8.0218473828
Total CC2 energy: -8.0219669933
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1503175939 4.0903498010
2 0.2462787419 6.7015854686
3 0.2667244932 7.2579426617
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.871649399407006
@@ 1 2 -7.775688251401374
@@ 1 3 -7.755242500138236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1363 %
Double Excitation Contribution : 3.8637 %
||T1||/||T2|| : 4.9882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.900461 |
| 1 1 | 2 2 | 24 | | -0.203454 |
| 1 1 | 3 2 | 25 | | -0.304650 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.081439 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.101967 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.075328 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.057200 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.065750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196098
Printed all double excitations greater than 0.039313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4264 %
Double Excitation Contribution : 3.5736 %
||T1||/||T2|| : 5.1945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.888814 |
| 1 1 | 3 2 | 25 | | -0.395633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.054917 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.092642 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.060061 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.055416 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.070372 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.057851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.037808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8981 %
Double Excitation Contribution : 4.1019 %
||T1||/||T2|| : 4.8352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.373471 |
| 1 1 | 2 2 | 24 | | 0.333203 |
| 1 1 | 3 2 | 25 | | 0.823139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.042731 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.087670 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.082005 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.068862 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.060398 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.064689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195855
Printed all double excitations greater than 0.040506
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1322697906 3.5992440915
2 0.2220029677 6.0410080490
3 0.2652618538 7.2181422194
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.889697202698309
@@ 1 2 -7.799964025633478
@@ 1 3 -7.756705139523974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4819 %
Double Excitation Contribution (+/-): 0.0061 % / 0.5120 %
||T1||/||T2|| : 13.8571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.856124 |
| 1 1 | 2 2 | 24 | | -0.356824 |
| 1 1 | 3 2 | 25 | | -0.237782 |
| 1 1 | 4 2 | 26 | | -0.221149 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.027817 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.029977 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.024700 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3229 %
Double Excitation Contribution (+/-): 0.0026 % / 0.6745 %
||T1||/||T2|| : 12.1115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.279045 |
| 1 1 | 2 2 | 24 | | 0.792063 |
| 1 1 | 3 2 | 25 | | -0.430531 |
| 1 1 | 6 2 | 28 | | -0.235118 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045635 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017952 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.020804 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.024255 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.027568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9741 %
Double Excitation Contribution (+/-): 0.0045 % / 1.0214 %
||T1||/||T2|| : 9.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.408209 |
| 1 1 | 2 2 | 24 | | 0.272990 |
| 1 1 | 3 2 | 25 | | 0.822460 |
| 1 1 | 4 2 | 26 | | 0.216764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042998 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029967 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.025573 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.021579 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.042067 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.033177 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027152 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020257
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1866984714 5.0803238374
2 0.2721220570 7.4048178458
3 0.3506992694 9.5430125627
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.835268521872840
@@ 2 2 -7.749844936271832
@@ 2 3 -7.671267723867130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5065 %
Double Excitation Contribution : 4.4935 %
||T1||/||T2|| : 4.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.825547 |
| 2 1 | 2 2 | 13 | | 0.496605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.080447 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.088968 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.074684 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.059349 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.064405 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.049544 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044408 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.052265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6878 %
Double Excitation Contribution : 4.3122 %
||T1||/||T2|| : 4.7107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.516234 |
| 2 1 | 2 2 | 13 | | 0.804375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.050704 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.069608 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.047141 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.070481 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.077064 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072490 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.053744 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.067071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2071 %
Double Excitation Contribution : 3.7929 %
||T1||/||T2|| : 5.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.967016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.062229 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.084194 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.067245 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.079502 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.042831 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.069308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196170
Printed all double excitations greater than 0.038951
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1679661694 4.5705919695
2 0.2637764767 7.1777230523
3 0.3288431329 8.9482768351
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.854000823911694
@@ 2 2 -7.758190516629749
@@ 2 3 -7.693123860364281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4343 %
Double Excitation Contribution (+/-): 0.0044 % / 0.5613 %
||T1||/||T2|| : 13.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.744774 |
| 2 1 | 2 2 | 13 | | 0.576006 |
| 2 1 | 3 2 | 14 | | 0.277815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.024881 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.031626 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.024287 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023865 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.026017 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016116 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0117 %
Double Excitation Contribution (+/-): 0.0037 % / 0.9845 %
||T1||/||T2|| : 10.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.650697 |
| 2 1 | 2 2 | 13 | | 0.686405 |
| 2 1 | 3 2 | 14 | | 0.218800 |
| 2 1 | 4 2 | 15 | | -0.202328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.032444 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040549 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029494 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.029460 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027355 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.026630 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032148 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.022583 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.021541 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.022650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2616 %
Double Excitation Contribution (+/-): 0.0040 % / 0.7344 %
||T1||/||T2|| : 11.5943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.350872 |
| 2 1 | 3 2 | 14 | | 0.918005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021244 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019024 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.017465 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.033387 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035913 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.028996 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.022476 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017186
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1866984714 5.0803238374
2 0.2721220570 7.4048178458
3 0.3506992694 9.5430125627
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.835268521872839
@@ 3 2 -7.749844936271832
@@ 3 3 -7.671267723867131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5065 %
Double Excitation Contribution : 4.4935 %
||T1||/||T2|| : 4.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.825547 |
| 3 1 | 2 2 | 13 | | 0.496605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.080447 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.088968 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.074684 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.059349 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.064405 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.049544 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044408 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.052265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6878 %
Double Excitation Contribution : 4.3122 %
||T1||/||T2|| : 4.7107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.516234 |
| 3 1 | 2 2 | 13 | | 0.804375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.050704 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.069608 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.047141 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.070481 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.077064 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072490 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.053744 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.067071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2071 %
Double Excitation Contribution : 3.7929 %
||T1||/||T2|| : 5.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.967016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.062229 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.084194 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.067245 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.079502 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.042831 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.069308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196170
Printed all double excitations greater than 0.038951
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1679661694 4.5705919695
2 0.2637764767 7.1777230523
3 0.3288431329 8.9482768351
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.854000823911695
@@ 3 2 -7.758190516629749
@@ 3 3 -7.693123860364282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4343 %
Double Excitation Contribution (+/-): 0.0044 % / 0.5613 %
||T1||/||T2|| : 13.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.744774 |
| 3 1 | 2 2 | 13 | | 0.576006 |
| 3 1 | 3 2 | 14 | | 0.277815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.024881 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.031626 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.024287 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023865 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.026017 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016116 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0117 %
Double Excitation Contribution (+/-): 0.0037 % / 0.9845 %
||T1||/||T2|| : 10.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.650697 |
| 3 1 | 2 2 | 13 | | 0.686405 |
| 3 1 | 3 2 | 14 | | 0.218800 |
| 3 1 | 4 2 | 15 | | -0.202328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.032444 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040549 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029494 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.029460 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027355 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.026630 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032148 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.022583 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.021541 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.022650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2616 %
Double Excitation Contribution (+/-): 0.0040 % / 0.7344 %
||T1||/||T2|| : 11.5943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.350872 |
| 3 1 | 3 2 | 14 | | 0.918005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021244 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019024 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.017465 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.033387 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035913 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.028996 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.022476 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017186
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.284
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3456520158 9.4056698051
2 0.6967856119 18.9605009966
3 0.7807811581 21.2461360758
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.676314977491960
@@ 4 2 -7.325181381429264
@@ 4 3 -7.241185835242919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5640 %
Double Excitation Contribution : 4.4360 %
||T1||/||T2|| : 4.6414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.974316 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.084760 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.094316 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.087763 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.065555 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.072577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0628 %
Double Excitation Contribution : 99.9372 %
||T1||/||T2|| : 0.0251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.024569 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005011
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3665 %
Double Excitation Contribution : 60.6335 %
||T1||/||T2|| : 0.8058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.454146 |
| 4 1 | 3 2 | 7 | | 0.426449 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.534792 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.534803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.125485
Printed all double excitations greater than 0.155735
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3462118549 9.4209038026
2 0.6965608895 18.9543859899
3 0.7842533386 21.3406189135
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.675755138369484
@@ 4 2 -7.325406103798313
@@ 4 3 -7.237713654741034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2136 %
Double Excitation Contribution (+/-): 0.0036 % / 0.7828 %
||T1||/||T2|| : 11.2321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.991846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.035856 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.042734 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.035539 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.032093 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.036382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5459 %
Double Excitation Contribution (+/-): 0.0020 % / 45.4521 %
||T1||/||T2|| : 1.0955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.485067 |
| 4 1 | 3 2 | 7 | | 0.554759 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.474528 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.474533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.147710
Printed all double excitations greater than 0.134839
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -8.0219669933009730
Iter. 1: Coupled cluster CCSD energy : -8.0294136244341363
Iter. 2: Coupled cluster CCSD energy : -8.0324037397900323
Iter. 3: Coupled cluster CCSD energy : -8.0324317197496669
Iter. 4: Coupled cluster CCSD energy : -8.0324342129993322
Iter. 5: Coupled cluster CCSD energy : -8.0324451362078992
Iter. 6: Coupled cluster CCSD energy : -8.0324495218316159
Iter. 7: Coupled cluster CCSD energy : -8.0324503422464790
Iter. 8: Coupled cluster CCSD energy : -8.0324503535354523
Iter. 9: Coupled cluster CCSD energy : -8.0324502652785714
Iter. 10: Coupled cluster CCSD energy : -8.0324502212436197
Iter. 11: Coupled cluster CCSD energy : -8.0324502114637042
CCSD energy converged to within 0.10D-07 is -8.032450211464
Final 2-norm of the CC vector function: 7.43641431D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9782443111
Total RSTAR energy: -8.0219669933
Total CCSD energy: -8.0324502115
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1420835970 3.8662913489
2 0.2387644468 6.4971110978
3 0.2612813304 7.1098266684
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.890366614426533
@@ 1 2 -7.793685764656216
@@ 1 3 -7.771168881064140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4395 %
Double Excitation Contribution : 8.5605 %
||T1||/||T2|| : 3.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.873011 |
| 1 1 | 2 2 | 24 | | -0.209693 |
| 1 1 | 3 2 | 25 | | -0.301083 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.095799 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.137121 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.117589 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.097921 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.117426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191248
Printed all double excitations greater than 0.058517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1330 %
Double Excitation Contribution : 7.8670 %
||T1||/||T2|| : 3.4222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.859003 |
| 1 1 | 3 2 | 25 | | -0.403559 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.078411 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.116388 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.064640 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090251 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.116042 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.105921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.191972
Printed all double excitations greater than 0.056096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2235 %
Double Excitation Contribution : 7.7765 %
||T1||/||T2|| : 3.4437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.381328 |
| 1 1 | 2 2 | 24 | | 0.337099 |
| 1 1 | 3 2 | 25 | | 0.794688 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.092741 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103866 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.096142 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.090186 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.108399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192066
Printed all double excitations greater than 0.055773
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1292358571 3.5166865623
2 0.2188456288 5.9550924875
3 0.2598252908 7.0702058144
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.903214354326751
@@ 1 2 -7.813604582681246
@@ 1 3 -7.772624920700024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7574 %
Double Excitation Contribution (+/-): 0.0083 % / 1.2343 %
||T1||/||T2|| : 8.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.861992 |
| 1 1 | 2 2 | 24 | | -0.335111 |
| 1 1 | 3 2 | 25 | | -0.254478 |
| 1 1 | 4 2 | 26 | | -0.207343 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038171 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.041777 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.040752 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.054053 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4915 %
Double Excitation Contribution (+/-): 0.0028 % / 1.5057 %
||T1||/||T2|| : 8.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.226850 |
| 1 1 | 2 2 | 24 | | 0.805122 |
| 1 1 | 3 2 | 25 | | -0.433428 |
| 1 1 | 6 2 | 28 | | -0.230467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057787 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034515 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.034533 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046102 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.027273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0655 %
||T1||/||T2|| : 6.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.413307 |
| 1 1 | 2 2 | 24 | | 0.292074 |
| 1 1 | 3 2 | 25 | | 0.810568 |
| 1 1 | 4 2 | 26 | | 0.203724 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.046373 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041129 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033785 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030327 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030932 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053666 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.048143 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.044673 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1786660543 4.8617506486
2 0.2659533715 7.2369593744
3 0.3418861253 9.3031947108
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.853784157173307
@@ 2 2 -7.766496839942973
@@ 2 3 -7.690564086193019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9898 %
Double Excitation Contribution : 9.0102 %
||T1||/||T2|| : 3.1778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.794731 |
| 2 1 | 2 2 | 13 | | 0.498427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092905 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110187 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.099760 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093212 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.108768 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.064573 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.069527 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072616 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190777
Printed all double excitations greater than 0.060034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6987 %
Double Excitation Contribution : 8.3013 %
||T1||/||T2|| : 3.3236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.526511 |
| 2 1 | 2 2 | 13 | | 0.772254 |
| 2 1 | 4 2 | 15 | | -0.192222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.075511 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068059 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067829 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.088164 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.099940 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100026 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.084719 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.191519
Printed all double excitations greater than 0.057624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4572 %
Double Excitation Contribution : 8.5428 %
||T1||/||T2|| : 3.2720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.939284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093636 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.128053 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107018 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.125438 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.124387 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.060489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191266
Printed all double excitations greater than 0.058456
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1628360119 4.4309932828
2 0.2588830991 7.0445674744
3 0.3227950139 8.7836991445
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.869614199572133
@@ 2 2 -7.773567112389141
@@ 2 3 -7.709655197556524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3935 %
Double Excitation Contribution (+/-): 0.0063 % / 1.6002 %
||T1||/||T2|| : 7.8261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.744752 |
| 2 1 | 2 2 | 13 | | 0.573928 |
| 2 1 | 3 2 | 14 | | 0.266134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037100 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046090 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039857 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.039885 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046671 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025625 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030991 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028612 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025494 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0032 %
Double Excitation Contribution (+/-): 0.0047 % / 1.9921 %
||T1||/||T2|| : 7.0057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.641328 |
| 2 1 | 2 2 | 13 | | 0.691510 |
| 2 1 | 3 2 | 14 | | 0.204532 |
| 2 1 | 4 2 | 15 | | -0.206295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036186 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.045799 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038673 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042016 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045488 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035803 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043935 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036622 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035823 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1522 %
Double Excitation Contribution (+/-): 0.0047 % / 1.8431 %
||T1||/||T2|| : 7.2883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.322954 |
| 2 1 | 3 2 | 14 | | 0.922373 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.027700 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050316 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055565 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047106 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.042592 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027187
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1786660543 4.8617506486
2 0.2659533715 7.2369593744
3 0.3418861253 9.3031947108
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.853784157173307
@@ 3 2 -7.766496839942972
@@ 3 3 -7.690564086193020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9898 %
Double Excitation Contribution : 9.0102 %
||T1||/||T2|| : 3.1778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.794731 |
| 3 1 | 2 2 | 13 | | 0.498427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092905 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110187 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.099760 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093212 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.108768 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.064573 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.069527 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072616 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190777
Printed all double excitations greater than 0.060034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6987 %
Double Excitation Contribution : 8.3013 %
||T1||/||T2|| : 3.3236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.526511 |
| 3 1 | 2 2 | 13 | | 0.772254 |
| 3 1 | 4 2 | 15 | | -0.192222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.075511 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068059 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067829 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.088164 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.099940 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100026 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.084719 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.191519
Printed all double excitations greater than 0.057624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4572 %
Double Excitation Contribution : 8.5428 %
||T1||/||T2|| : 3.2720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.939284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093636 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.128053 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107018 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.125438 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.124387 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.060489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191266
Printed all double excitations greater than 0.058456
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1628360119 4.4309932828
2 0.2588830991 7.0445674744
3 0.3227950139 8.7836991445
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.869614199572132
@@ 3 2 -7.773567112389141
@@ 3 3 -7.709655197556525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3935 %
Double Excitation Contribution (+/-): 0.0063 % / 1.6002 %
||T1||/||T2|| : 7.8261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.744752 |
| 3 1 | 2 2 | 13 | | 0.573928 |
| 3 1 | 3 2 | 14 | | 0.266134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037100 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046090 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039857 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.039885 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046671 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025625 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030991 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028612 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025494 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0032 %
Double Excitation Contribution (+/-): 0.0047 % / 1.9921 %
||T1||/||T2|| : 7.0057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.641328 |
| 3 1 | 2 2 | 13 | | 0.691510 |
| 3 1 | 3 2 | 14 | | 0.204532 |
| 3 1 | 4 2 | 15 | | -0.206295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036186 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.045799 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038673 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042016 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045488 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035803 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043935 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036622 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035823 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1522 %
Double Excitation Contribution (+/-): 0.0047 % / 1.8431 %
||T1||/||T2|| : 7.2883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.322954 |
| 3 1 | 3 2 | 14 | | 0.922373 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.027700 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050316 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055565 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047106 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.042592 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027187
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3381702705 9.2020811592
2 0.5875132534 15.9870488678
3 0.7093168309 19.3014928114
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.694279940956368
@@ 4 2 -7.444936958024242
@@ 4 3 -7.323133380592289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2361 %
Double Excitation Contribution : 8.7639 %
||T1||/||T2|| : 3.2265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104883 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.126542 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.114532 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.108321 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.126607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8880 %
Double Excitation Contribution : 98.1120 %
||T1||/||T2|| : 0.1387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.040808 |
| 4 1 | 3 2 | 7 | | -0.129022 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.355929 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.371335 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.266476 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.371335 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.332930 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.250736 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.266476 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.250736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8941
Printed all single excitations greater than 0.027481
Printed all double excitations greater than 0.198103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7259 %
Double Excitation Contribution : 94.2741 %
||T1||/||T2|| : 0.2464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.083760 |
| 4 1 | 3 2 | 7 | | 0.221323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.504647 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.473697 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.272206 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.272203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8266
Printed all single excitations greater than 0.047858
Printed all double excitations greater than 0.194190
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3379986653 9.1974115449
2 0.5796149137 15.7721241111
3 0.6929725167 18.8567413996
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.694451546128734
@@ 4 2 -7.452835297741722
@@ 4 3 -7.339477694736930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9297 %
Double Excitation Contribution (+/-): 0.0043 % / 2.0661 %
||T1||/||T2|| : 6.8776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985453 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053209 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064515 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057465 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.055444 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.065385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197919
Printed all double excitations greater than 0.028777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0097 % / 99.9903 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.358079 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.376383 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.277414 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.376383 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.347640 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.267370 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.277414 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.267370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9107
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7336 %
Double Excitation Contribution (+/-): 0.0056 % / 99.2608 %
||T1||/||T2|| : 0.0860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.018826 |
| 4 1 | 2 2 | 6 | | -0.060251 |
| 4 1 | 3 2 | 7 | | -0.057871 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.514570 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.341330 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.264582 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.514570 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.341330 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.264582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.017130
Printed all double excitations greater than 0.199265
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -8.0324502114637042
Iter. 1: Coupled cluster CC3 energy : -8.0325274938915552
Iter. 2: Coupled cluster CC3 energy : -8.0325415793291217
Iter. 3: Coupled cluster CC3 energy : -8.0325466060286175
Iter. 4: Coupled cluster CC3 energy : -8.0325478064917668
Iter. 5: Coupled cluster CC3 energy : -8.0325477721687353
Iter. 6: Coupled cluster CC3 energy : -8.0325476647561178
Iter. 7: Coupled cluster CC3 energy : -8.0325476745291642
CC3 energy converged to within 0.10D-07 is -8.032547674529
Final 2-norm of the CC vector function: 1.16995437D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9782443111
Total RSTAR energy: -8.0324502115
Total CC3 energy: -8.0325476745
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.261281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1418367409 3.8595740527
2 0.2387404142 6.4964571377
3 0.2611923211 7.1074046020
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.890710933594066
@@ 1 2 -7.793807260310529
@@ 1 3 -7.771355353433982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2838 %
Double Excitation Contribution : 8.7162 %
||T1||/||T2|| : 3.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.871874 |
| 1 1 | 2 2 | 24 | | -0.210131 |
| 1 1 | 3 2 | 25 | | -0.301323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.096932 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.138538 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.118706 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.098678 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.118027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191085
Printed all double excitations greater than 0.059047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0610 %
Double Excitation Contribution : 7.9390 %
||T1||/||T2|| : 3.4053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.858513 |
| 1 1 | 3 2 | 25 | | -0.403652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079109 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117098 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.064728 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090797 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.116547 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.106238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.191897
Printed all double excitations greater than 0.056353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1157 %
Double Excitation Contribution : 7.8843 %
||T1||/||T2|| : 3.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.382353 |
| 1 1 | 2 2 | 24 | | 0.335809 |
| 1 1 | 3 2 | 25 | | 0.794046 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.093664 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104935 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.097040 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.090747 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.108980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.191954
Printed all double excitations greater than 0.056158
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= 0.261192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141837 3.859574
2 0.238740 6.496457
3 0.261192 7.107405
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 -7.771355351197699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2838 %
Double Excitation Contribution : 8.7162 %
||T1||/||T2|| : 3.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.871874 |
| 1 1 | 2 2 | 24 | | -0.210131 |
| 1 1 | 3 2 | 25 | | -0.301323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.096932 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.138538 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.118706 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.098678 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.118027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191085
Printed all double excitations greater than 0.059047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0610 %
Double Excitation Contribution : 7.9390 %
||T1||/||T2|| : 3.4053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.858513 |
| 1 1 | 3 2 | 25 | | -0.403652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079109 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117098 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.064728 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090797 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.116547 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.106238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.191897
Printed all double excitations greater than 0.056353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1157 %
Double Excitation Contribution : 7.8843 %
||T1||/||T2|| : 3.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.382353 |
| 1 1 | 2 2 | 24 | | 0.335809 |
| 1 1 | 3 2 | 25 | | 0.794046 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.093664 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104935 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.097040 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.090747 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.108980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.191954
Printed all double excitations greater than 0.056158
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= 0.238740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141838 3.859604
2 0.238741 6.496461
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 -7.793807136526691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2838 %
Double Excitation Contribution : 8.7162 %
||T1||/||T2|| : 3.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.871874 |
| 1 1 | 2 2 | 24 | | -0.210129 |
| 1 1 | 3 2 | 25 | | -0.301324 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.096932 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.138538 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.118706 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.098678 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.118027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191085
Printed all double excitations greater than 0.059046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0610 %
Double Excitation Contribution : 7.9390 %
||T1||/||T2|| : 3.4053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.858513 |
| 1 1 | 3 2 | 25 | | -0.403651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079109 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117098 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.064728 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090797 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.116547 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.106238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.191897
Printed all double excitations greater than 0.056353
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141842 3.859729
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.890705250504742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2838 %
Double Excitation Contribution : 8.7162 %
||T1||/||T2|| : 3.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.871874 |
| 1 1 | 2 2 | 24 | | -0.210129 |
| 1 1 | 3 2 | 25 | | -0.301324 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.096932 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.138538 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.118706 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.098678 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.118027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191085
Printed all double excitations greater than 0.059046
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.259825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1292248671 3.5163875091
2 0.2188694903 5.9557417912
3 0.2597707355 7.0687212904
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.903322807394042
@@ 1 2 -7.813678184273136
@@ 1 3 -7.772776939020788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7379 %
Double Excitation Contribution (+/-): 0.0088 % / 1.2533 %
||T1||/||T2|| : 8.8449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.861911 |
| 1 1 | 2 2 | 24 | | -0.334740 |
| 1 1 | 3 2 | 25 | | -0.255090 |
| 1 1 | 4 2 | 26 | | -0.207035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038524 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.042179 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.040983 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.054381 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4728 %
Double Excitation Contribution (+/-): 0.0030 % / 1.5242 %
||T1||/||T2|| : 8.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.225701 |
| 1 1 | 2 2 | 24 | | 0.805198 |
| 1 1 | 3 2 | 25 | | -0.433565 |
| 1 1 | 6 2 | 28 | | -0.230482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.058309 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024728 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034722 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.034693 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046250 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.027430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8990 %
Double Excitation Contribution (+/-): 0.0058 % / 2.0952 %
||T1||/||T2|| : 6.8262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.413795 |
| 1 1 | 2 2 | 24 | | 0.292577 |
| 1 1 | 3 2 | 25 | | 0.810108 |
| 1 1 | 4 2 | 26 | | 0.202963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.046757 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041745 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033979 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030529 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.031028 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.054113 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.048547 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.044962 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028990
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= 0.259771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129225 3.516387
2 0.218869 5.955742
3 0.259771 7.068721
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 -7.772776940436477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7379 %
Double Excitation Contribution (+/-): 0.0088 % / 1.2533 %
||T1||/||T2|| : 8.8449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.861911 |
| 1 1 | 2 2 | 24 | | -0.334740 |
| 1 1 | 3 2 | 25 | | -0.255090 |
| 1 1 | 4 2 | 26 | | -0.207035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038524 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.042179 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.040983 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.054381 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4728 %
Double Excitation Contribution (+/-): 0.0030 % / 1.5242 %
||T1||/||T2|| : 8.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.225701 |
| 1 1 | 2 2 | 24 | | 0.805198 |
| 1 1 | 3 2 | 25 | | -0.433565 |
| 1 1 | 6 2 | 28 | | -0.230482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.058309 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024728 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034722 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.034693 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046250 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.027430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8990 %
Double Excitation Contribution (+/-): 0.0058 % / 2.0952 %
||T1||/||T2|| : 6.8262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.413795 |
| 1 1 | 2 2 | 24 | | 0.292577 |
| 1 1 | 3 2 | 25 | | 0.810108 |
| 1 1 | 4 2 | 26 | | 0.202963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.046757 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041745 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033979 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030529 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.031028 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.054113 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.048547 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.044962 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028990
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= 0.218869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129224 3.516359
2 0.218869 5.955719
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.813679039571476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7379 %
Double Excitation Contribution (+/-): 0.0088 % / 1.2533 %
||T1||/||T2|| : 8.8449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.861911 |
| 1 1 | 2 2 | 24 | | -0.334738 |
| 1 1 | 3 2 | 25 | | -0.255091 |
| 1 1 | 4 2 | 26 | | -0.207034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038524 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.042179 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.040984 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.054381 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4728 %
Double Excitation Contribution (+/-): 0.0030 % / 1.5242 %
||T1||/||T2|| : 8.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.225699 |
| 1 1 | 2 2 | 24 | | 0.805199 |
| 1 1 | 3 2 | 25 | | -0.433564 |
| 1 1 | 6 2 | 28 | | -0.230483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.058309 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024728 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034722 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.034694 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046251 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.027430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024716
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129222 3.516299
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.903326056178426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7379 %
Double Excitation Contribution (+/-): 0.0088 % / 1.2533 %
||T1||/||T2|| : 8.8449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.861911 |
| 1 1 | 2 2 | 24 | | -0.334738 |
| 1 1 | 3 2 | 25 | | -0.255091 |
| 1 1 | 4 2 | 26 | | -0.207034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038524 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.042179 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.040984 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.054381 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022469
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.341886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1785435814 4.8584179915
2 0.2658740421 7.2348007123
3 0.3418547264 9.3023403033
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.854004093137873
@@ 2 2 -7.766673632382559
@@ 2 3 -7.690692948158326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8755 %
Double Excitation Contribution : 9.1245 %
||T1||/||T2|| : 3.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.793697 |
| 2 1 | 2 2 | 13 | | 0.498834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093822 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110920 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093616 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109129 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065418 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070244 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073273 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5969 %
Double Excitation Contribution : 8.4031 %
||T1||/||T2|| : 3.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.527208 |
| 2 1 | 2 2 | 13 | | 0.771095 |
| 2 1 | 4 2 | 15 | | -0.192394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076068 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068467 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068160 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089136 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.100643 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100715 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.085111 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3655 %
Double Excitation Contribution : 8.6345 %
||T1||/||T2|| : 3.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.938844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094576 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.128951 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107721 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.126018 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.124827 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.060605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191171
Printed all double excitations greater than 0.058769
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= 0.341855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178544 4.858418
2 0.265874 7.234801
3 0.341855 9.302340
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 -7.690692947611311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8755 %
Double Excitation Contribution : 9.1245 %
||T1||/||T2|| : 3.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.793697 |
| 2 1 | 2 2 | 13 | | 0.498834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093822 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110920 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093616 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109129 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065418 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070244 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073273 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5969 %
Double Excitation Contribution : 8.4031 %
||T1||/||T2|| : 3.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.527208 |
| 2 1 | 2 2 | 13 | | 0.771095 |
| 2 1 | 4 2 | 15 | | -0.192394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076068 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068467 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068160 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089136 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.100643 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100715 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.085111 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3655 %
Double Excitation Contribution : 8.6345 %
||T1||/||T2|| : 3.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.938844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094576 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.128951 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107721 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.126018 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.124827 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.060605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191171
Printed all double excitations greater than 0.058769
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= 0.265874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178546 4.858492
2 0.265876 7.234855
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.766671624486799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8755 %
Double Excitation Contribution : 9.1245 %
||T1||/||T2|| : 3.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.793705 |
| 2 1 | 2 2 | 13 | | 0.498822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093823 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110921 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093617 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109130 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065416 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070242 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073272 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5968 %
Double Excitation Contribution : 8.4032 %
||T1||/||T2|| : 3.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.527195 |
| 2 1 | 2 2 | 13 | | 0.771102 |
| 2 1 | 4 2 | 15 | | -0.192395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076066 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068466 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068158 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089137 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.100644 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100716 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.085112 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057976
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178549 4.858573
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.853998381459717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8755 %
Double Excitation Contribution : 9.1245 %
||T1||/||T2|| : 3.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.793705 |
| 2 1 | 2 2 | 13 | | 0.498822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093823 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110921 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093617 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109130 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065416 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070242 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073272 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.322795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1627919170 4.4297933994
2 0.2588501743 7.0436715470
3 0.3227765005 8.7831953688
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.869755757543019
@@ 2 2 -7.773697500181913
@@ 2 3 -7.709771174038136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3707 %
Double Excitation Contribution (+/-): 0.0066 % / 1.6227 %
||T1||/||T2|| : 7.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.744397 |
| 2 1 | 2 2 | 13 | | 0.574169 |
| 2 1 | 3 2 | 14 | | 0.265973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037513 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0172 %
||T1||/||T2|| : 6.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.641568 |
| 2 1 | 2 2 | 13 | | 0.691193 |
| 2 1 | 3 2 | 14 | | 0.204054 |
| 2 1 | 4 2 | 15 | | -0.206491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036564 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046126 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038939 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042238 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045675 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036204 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.044285 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036916 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036031 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1260 %
Double Excitation Contribution (+/-): 0.0050 % / 1.8690 %
||T1||/||T2|| : 7.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.322241 |
| 2 1 | 3 2 | 14 | | 0.922479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.027864 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050849 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055984 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047445 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.042827 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027379
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= 0.322777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162792 4.429793
2 0.258850 7.043672
3 0.322777 8.783195
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 -7.709771174505494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3707 %
Double Excitation Contribution (+/-): 0.0066 % / 1.6227 %
||T1||/||T2|| : 7.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.744397 |
| 2 1 | 2 2 | 13 | | 0.574169 |
| 2 1 | 3 2 | 14 | | 0.265973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037513 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0172 %
||T1||/||T2|| : 6.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.641568 |
| 2 1 | 2 2 | 13 | | 0.691193 |
| 2 1 | 3 2 | 14 | | 0.204054 |
| 2 1 | 4 2 | 15 | | -0.206491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036564 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046126 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038939 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042238 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045675 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036204 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.044285 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036916 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036031 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1260 %
Double Excitation Contribution (+/-): 0.0050 % / 1.8690 %
||T1||/||T2|| : 7.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.322241 |
| 2 1 | 3 2 | 14 | | 0.922479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.027864 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050849 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055984 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047445 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.042827 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027379
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= 0.258850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162791 4.429765
2 0.258849 7.043633
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.773698898549843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3707 %
Double Excitation Contribution (+/-): 0.0066 % / 1.6227 %
||T1||/||T2|| : 7.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.744401 |
| 2 1 | 2 2 | 13 | | 0.574165 |
| 2 1 | 3 2 | 14 | | 0.265972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037514 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0172 %
||T1||/||T2|| : 6.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.641563 |
| 2 1 | 2 2 | 13 | | 0.691197 |
| 2 1 | 3 2 | 14 | | 0.204056 |
| 2 1 | 4 2 | 15 | | -0.206492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036564 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046126 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038939 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042238 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045675 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036205 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.044285 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036917 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036031 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028441
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162789 4.429725
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.869758259568123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3707 %
Double Excitation Contribution (+/-): 0.0066 % / 1.6227 %
||T1||/||T2|| : 7.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.744401 |
| 2 1 | 2 2 | 13 | | 0.574165 |
| 2 1 | 3 2 | 14 | | 0.265972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037514 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025529
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.341886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1785435814 4.8584179915
2 0.2658740421 7.2348007123
3 0.3418547264 9.3023403033
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.854004093137874
@@ 3 2 -7.766673632382560
@@ 3 3 -7.690692948158326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8755 %
Double Excitation Contribution : 9.1245 %
||T1||/||T2|| : 3.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.793697 |
| 3 1 | 2 2 | 13 | | 0.498834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093822 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110920 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093616 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109129 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065418 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070244 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073273 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5969 %
Double Excitation Contribution : 8.4031 %
||T1||/||T2|| : 3.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.527208 |
| 3 1 | 2 2 | 13 | | 0.771095 |
| 3 1 | 4 2 | 15 | | -0.192394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076068 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068467 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068160 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089136 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.100643 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100715 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.085111 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3655 %
Double Excitation Contribution : 8.6345 %
||T1||/||T2|| : 3.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.938844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094576 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.128951 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107721 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.126018 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.124827 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.060605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191171
Printed all double excitations greater than 0.058769
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= 0.341855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178544 4.858418
2 0.265874 7.234801
3 0.341855 9.302340
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 -7.690692947611311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8755 %
Double Excitation Contribution : 9.1245 %
||T1||/||T2|| : 3.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.793697 |
| 3 1 | 2 2 | 13 | | 0.498834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093822 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110920 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093616 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109129 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065418 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070244 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073273 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5969 %
Double Excitation Contribution : 8.4031 %
||T1||/||T2|| : 3.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.527208 |
| 3 1 | 2 2 | 13 | | 0.771095 |
| 3 1 | 4 2 | 15 | | -0.192394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076068 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068467 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068160 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089136 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.100643 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100715 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.085111 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3655 %
Double Excitation Contribution : 8.6345 %
||T1||/||T2|| : 3.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.938844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094576 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.128951 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107721 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.126018 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.124827 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.060605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191171
Printed all double excitations greater than 0.058769
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= 0.265874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178546 4.858492
2 0.265876 7.234855
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.766671624486800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8755 %
Double Excitation Contribution : 9.1245 %
||T1||/||T2|| : 3.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.793705 |
| 3 1 | 2 2 | 13 | | 0.498822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093823 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110921 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093617 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109130 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065416 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070242 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073272 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5968 %
Double Excitation Contribution : 8.4032 %
||T1||/||T2|| : 3.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.527195 |
| 3 1 | 2 2 | 13 | | 0.771102 |
| 3 1 | 4 2 | 15 | | -0.192395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076066 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068466 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068158 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089137 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.100644 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100716 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.085112 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057976
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178549 4.858573
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.853998381459717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8755 %
Double Excitation Contribution : 9.1245 %
||T1||/||T2|| : 3.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.793705 |
| 3 1 | 2 2 | 13 | | 0.498822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093823 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110921 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093617 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109130 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065416 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070242 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073272 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.322795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1627919170 4.4297933994
2 0.2588501743 7.0436715470
3 0.3227765005 8.7831953688
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.869755757543019
@@ 3 2 -7.773697500181914
@@ 3 3 -7.709771174038137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3707 %
Double Excitation Contribution (+/-): 0.0066 % / 1.6227 %
||T1||/||T2|| : 7.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.744397 |
| 3 1 | 2 2 | 13 | | 0.574169 |
| 3 1 | 3 2 | 14 | | 0.265973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037513 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0172 %
||T1||/||T2|| : 6.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.641568 |
| 3 1 | 2 2 | 13 | | 0.691193 |
| 3 1 | 3 2 | 14 | | 0.204054 |
| 3 1 | 4 2 | 15 | | -0.206491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036564 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046126 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038939 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042238 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045675 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036204 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.044285 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036916 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036031 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1260 %
Double Excitation Contribution (+/-): 0.0050 % / 1.8690 %
||T1||/||T2|| : 7.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.322241 |
| 3 1 | 3 2 | 14 | | 0.922479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.027864 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050849 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055984 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047445 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.042827 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027379
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= 0.322777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162792 4.429793
2 0.258850 7.043672
3 0.322777 8.783195
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 -7.709771174505495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3707 %
Double Excitation Contribution (+/-): 0.0066 % / 1.6227 %
||T1||/||T2|| : 7.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.744397 |
| 3 1 | 2 2 | 13 | | 0.574169 |
| 3 1 | 3 2 | 14 | | 0.265973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037513 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0172 %
||T1||/||T2|| : 6.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.641568 |
| 3 1 | 2 2 | 13 | | 0.691193 |
| 3 1 | 3 2 | 14 | | 0.204054 |
| 3 1 | 4 2 | 15 | | -0.206491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036564 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046126 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038939 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042238 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045675 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036204 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.044285 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036916 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036031 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1260 %
Double Excitation Contribution (+/-): 0.0050 % / 1.8690 %
||T1||/||T2|| : 7.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.322241 |
| 3 1 | 3 2 | 14 | | 0.922479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.027864 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050849 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055984 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047445 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.042827 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027379
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= 0.258850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162791 4.429765
2 0.258849 7.043633
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.773698898549844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3707 %
Double Excitation Contribution (+/-): 0.0066 % / 1.6227 %
||T1||/||T2|| : 7.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.744401 |
| 3 1 | 2 2 | 13 | | 0.574165 |
| 3 1 | 3 2 | 14 | | 0.265972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037514 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0172 %
||T1||/||T2|| : 6.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.641563 |
| 3 1 | 2 2 | 13 | | 0.691197 |
| 3 1 | 3 2 | 14 | | 0.204056 |
| 3 1 | 4 2 | 15 | | -0.206492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036564 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046126 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038939 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042238 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045675 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036205 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.044285 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036917 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036031 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028441
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162789 4.429725
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.869758259568122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3707 %
Double Excitation Contribution (+/-): 0.0066 % / 1.6227 %
||T1||/||T2|| : 7.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.744401 |
| 3 1 | 2 2 | 13 | | 0.574165 |
| 3 1 | 3 2 | 14 | | 0.265972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037514 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025529
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.709317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3381150378 9.2005782003
2 0.5834169257 15.8755821203
3 0.7054259767 19.1956172849
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.694432636746525
@@ 4 2 -7.449130748811596
@@ 4 3 -7.327121697785071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1285 %
Double Excitation Contribution : 8.8715 %
||T1||/||T2|| : 3.2050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951043 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.105953 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.127451 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.115256 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.108863 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.127094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.190922
Printed all double excitations greater than 0.059570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8009 %
Double Excitation Contribution : 98.1991 %
||T1||/||T2|| : 0.1354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.040972 |
| 4 1 | 3 2 | 7 | | -0.125647 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.357276 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373079 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.264692 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373079 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.334571 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.249489 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.264692 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.249489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8944
Printed all single excitations greater than 0.026840
Printed all double excitations greater than 0.198191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2058 %
Double Excitation Contribution : 94.7942 %
||T1||/||T2|| : 0.2343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.079469 |
| 4 1 | 3 2 | 7 | | 0.211098 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.505997 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.479902 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.272017 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.272013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8278
Printed all single excitations greater than 0.045633
Printed all double excitations greater than 0.194725
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= 0.705426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338115 9.200581
2 0.583421 15.875691
3 0.705430 19.195722
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.327117844619305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1285 %
Double Excitation Contribution : 8.8715 %
||T1||/||T2|| : 3.2050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951043 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.105953 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.127451 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.115256 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.108863 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.127094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.190922
Printed all double excitations greater than 0.059570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8009 %
Double Excitation Contribution : 98.1991 %
||T1||/||T2|| : 0.1354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.040972 |
| 4 1 | 3 2 | 7 | | -0.125648 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.357275 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373078 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.264691 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373078 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.334572 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.249490 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.264691 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.249490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8944
Printed all single excitations greater than 0.026840
Printed all double excitations greater than 0.198191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2058 %
Double Excitation Contribution : 94.7942 %
||T1||/||T2|| : 0.2343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.079469 |
| 4 1 | 3 2 | 7 | | 0.211098 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.505998 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.479901 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.272016 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.272012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8278
Printed all single excitations greater than 0.045632
Printed all double excitations greater than 0.194725
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= 0.583421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338118 9.200665
2 0.583543 15.879001
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= 0.583543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338118 9.200664
2 0.583542 15.878997
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.449005238885515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1286 %
Double Excitation Contribution : 8.8714 %
||T1||/||T2|| : 3.2050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951044 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.105956 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.127453 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.115258 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.108864 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.127095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.190923
Printed all double excitations greater than 0.059570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8016 %
Double Excitation Contribution : 98.1984 %
||T1||/||T2|| : 0.1355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.040956 |
| 4 1 | 3 2 | 7 | | -0.125677 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.357252 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373056 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.264720 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373056 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.334558 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.249502 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.264720 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.249502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8944
Printed all single excitations greater than 0.026845
Printed all double excitations greater than 0.198190
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338125 9.200838
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.694423103373103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1359 %
Double Excitation Contribution : 8.8641 %
||T1||/||T2|| : 3.2065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.105873 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.127381 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.115203 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.108826 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.127070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.190930
Printed all double excitations greater than 0.059545
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.692973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3379841906 9.1970176666
2 0.5753940227 15.6572678251
3 0.6888554277 18.7447097084
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.694563483954862
@@ 4 2 -7.457153651782342
@@ 4 3 -7.343692246823345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9014 %
Double Excitation Contribution (+/-): 0.0046 % / 2.0940 %
||T1||/||T2|| : 6.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985308 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053848 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065060 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057926 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.055765 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.065682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197890
Printed all double excitations greater than 0.028973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0096 % / 99.9904 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.358928 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377904 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.275367 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377904 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.349720 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.266134 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.275367 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.266134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9111
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6836 %
Double Excitation Contribution (+/-): 0.0057 % / 99.3108 %
||T1||/||T2|| : 0.0830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.018651 |
| 4 1 | 2 2 | 6 | | -0.058557 |
| 4 1 | 3 2 | 7 | | -0.055286 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.516998 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.337454 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.266720 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.516998 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.337454 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.266720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.016535
Printed all double excitations greater than 0.199315
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= 0.688855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337984 9.197014
2 0.575398 15.657386
3 0.688860 18.744826
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.343687975409336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9014 %
Double Excitation Contribution (+/-): 0.0046 % / 2.0940 %
||T1||/||T2|| : 6.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985308 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053848 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065060 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057926 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.055765 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.065682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197890
Printed all double excitations greater than 0.028973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0096 % / 99.9904 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.358928 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377904 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.275367 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377904 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.349720 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.266134 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.275367 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.266134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9111
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6836 %
Double Excitation Contribution (+/-): 0.0057 % / 99.3108 %
||T1||/||T2|| : 0.0830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.018651 |
| 4 1 | 2 2 | 6 | | -0.058557 |
| 4 1 | 3 2 | 7 | | -0.055286 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.516998 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.337454 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.266720 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.516998 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.337454 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.266720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.016535
Printed all double excitations greater than 0.199315
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= 0.575398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337981 9.196920
2 0.575515 15.660553
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= 0.575515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337981 9.196920
2 0.575515 15.660550
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.457033022009922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9014 %
Double Excitation Contribution (+/-): 0.0046 % / 2.0940 %
||T1||/||T2|| : 6.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985308 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053848 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065060 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057926 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.055765 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.065682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197890
Printed all double excitations greater than 0.028973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0096 % / 99.9904 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.358910 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377883 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.275397 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377883 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.349705 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.266149 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.275397 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.266149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9111
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= 0.337981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337974 9.196739
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.694573737415466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9014 %
Double Excitation Contribution (+/-): 0.0046 % / 2.0940 %
||T1||/||T2|| : 6.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985308 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053848 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065060 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057926 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.055765 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.065682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197890
Printed all double excitations greater than 0.028973
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9782443111
Total MP2 energy: -8.0218473828
Total CC2 energy: -8.0219669933
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1503176 | 4.09035 | 32990.898 | 96.14 |
| ^1A1 | 2 | 0.2462787 | 6.70159 | 54051.936 | 96.43 |
| ^1A1 | 3 | 0.2667245 | 7.25794 | 58539.259 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1322698 | 3.59924 | 29029.863 | 99.48 |
| ^3A1 | 2 | 0.2220030 | 6.04101 | 48724.019 | 99.32 |
| ^3A1 | 3 | 0.2652619 | 7.21814 | 58218.247 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1866985 | 5.08032 | 40975.578 | 95.51 |
| ^1B1 | 2 | 0.2721221 | 7.40482 | 59723.888 | 95.69 |
| ^1B1 | 3 | 0.3506993 | 9.54301 | 76969.592 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1679662 | 4.57059 | 36864.313 | 99.43 |
| ^3B1 | 2 | 0.2637765 | 7.17772 | 57892.244 | 99.01 |
| ^3B1 | 3 | 0.3288431 | 8.94828 | 72172.725 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1866985 | 5.08032 | 40975.578 | 95.51 |
| ^1B2 | 2 | 0.2721221 | 7.40482 | 59723.888 | 95.69 |
| ^1B2 | 3 | 0.3506993 | 9.54301 | 76969.592 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1679662 | 4.57059 | 36864.313 | 99.43 |
| ^3B2 | 2 | 0.2637765 | 7.17772 | 57892.244 | 99.01 |
| ^3B2 | 3 | 0.3288431 | 8.94828 | 72172.725 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3456520 | 9.40567 | 75861.848 | 95.56 |
| ^1A2 | 2 | 0.6967856 | 18.96050 | 152926.764 | 0.06 |
| ^1A2 | 3 | 0.7807812 | 21.24614 | 171361.655 | 39.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3462119 | 9.42090 | 75984.719 | 99.21 |
| ^3A2 | 2 | 0.6965609 | 18.95439 | 152877.443 | 0.00 |
| ^3A2 | 3 | 0.7842533 | 21.34062 | 172123.711 | 54.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8716493994
2 ^1A1 -7.7756882514
3 ^1A1 -7.7552425001
1 ^3A1 -7.8896972027
2 ^3A1 -7.7999640256
3 ^3A1 -7.7567051395
1 ^1B1 -7.8352685219
2 ^1B1 -7.7498449363
3 ^1B1 -7.6712677239
1 ^3B1 -7.8540008239
2 ^3B1 -7.7581905166
3 ^3B1 -7.6931238604
1 ^1B2 -7.8352685219
2 ^1B2 -7.7498449363
3 ^1B2 -7.6712677239
1 ^3B2 -7.8540008239
2 ^3B2 -7.7581905166
3 ^3B2 -7.6931238604
1 ^1A2 -7.6763149775
2 ^1A2 -7.3251813814
3 ^1A2 -7.2411858352
1 ^3A2 -7.6757551384
2 ^3A2 -7.3254061038
3 ^3A2 -7.2377136547
Total SCF energy: -7.9782443111
Total RSTAR energy: -8.0219669933
Total CCSD energy: -8.0324502115
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1420836 | 3.86629 | 31183.745 | 91.44 |
| ^1A1 | 2 | 0.2387644 | 6.49711 | 52402.738 | 92.13 |
| ^1A1 | 3 | 0.2612813 | 7.10983 | 57344.623 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1292359 | 3.51669 | 28363.992 | 98.76 |
| ^3A1 | 2 | 0.2188456 | 5.95509 | 48031.063 | 98.49 |
| ^3A1 | 3 | 0.2598253 | 7.07021 | 57025.059 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1786661 | 4.86175 | 39212.666 | 90.99 |
| ^1B1 | 2 | 0.2659534 | 7.23696 | 58370.018 | 91.70 |
| ^1B1 | 3 | 0.3418861 | 9.30319 | 75035.331 | 91.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1628360 | 4.43099 | 35738.373 | 98.39 |
| ^3B1 | 2 | 0.2588831 | 7.04457 | 56818.272 | 98.00 |
| ^3B1 | 3 | 0.3227950 | 8.78370 | 70845.316 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1786661 | 4.86175 | 39212.666 | 90.99 |
| ^1B2 | 2 | 0.2659534 | 7.23696 | 58370.018 | 91.70 |
| ^1B2 | 3 | 0.3418861 | 9.30319 | 75035.331 | 91.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1628360 | 4.43099 | 35738.373 | 98.39 |
| ^3B2 | 2 | 0.2588831 | 7.04457 | 56818.272 | 98.00 |
| ^3B2 | 3 | 0.3227950 | 8.78370 | 70845.316 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3381703 | 9.20208 | 74219.795 | 91.24 |
| ^1A2 | 2 | 0.5875133 | 15.98705 | 128944.254 | 1.89 |
| ^1A2 | 3 | 0.7093168 | 19.30149 | 155677.049 | 5.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3379987 | 9.19741 | 74182.132 | 97.93 |
| ^3A2 | 2 | 0.5796149 | 15.77212 | 127210.768 | 0.00 |
| ^3A2 | 3 | 0.6929725 | 18.85674 | 152089.886 | 0.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8903666144
2 ^1A1 -7.7936857647
3 ^1A1 -7.7711688811
1 ^3A1 -7.9032143543
2 ^3A1 -7.8136045827
3 ^3A1 -7.7726249207
1 ^1B1 -7.8537841572
2 ^1B1 -7.7664968399
3 ^1B1 -7.6905640862
1 ^3B1 -7.8696141996
2 ^3B1 -7.7735671124
3 ^3B1 -7.7096551976
1 ^1B2 -7.8537841572
2 ^1B2 -7.7664968399
3 ^1B2 -7.6905640862
1 ^3B2 -7.8696141996
2 ^3B2 -7.7735671124
3 ^3B2 -7.7096551976
1 ^1A2 -7.6942799410
2 ^1A2 -7.4449369580
3 ^1A2 -7.3231333806
1 ^3A2 -7.6944515461
2 ^3A2 -7.4528352977
3 ^3A2 -7.3394776947
Total SCF energy: -7.9782443111
Total RSTAR energy: -8.0324502115
Total CC3 energy: -8.0325476745
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1418424 | 3.85973 | 31130.813 | 91.28 |
| ^1A1 | 2 | 0.2387405 | 6.49646 | 52397.491 | 92.06 |
| ^1A1 | 3 | 0.2611923 | 7.10740 | 57325.088 | 92.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1292216 | 3.51630 | 28360.867 | 98.74 |
| ^3A1 | 2 | 0.2188686 | 5.95572 | 48036.113 | 98.47 |
| ^3A1 | 3 | 0.2597707 | 7.06872 | 57013.086 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1785493 | 4.85857 | 39187.040 | 90.88 |
| ^1B1 | 2 | 0.2658761 | 7.23486 | 58353.048 | 91.60 |
| ^1B1 | 3 | 0.3418547 | 9.30234 | 75028.439 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1627894 | 4.42973 | 35728.147 | 98.37 |
| ^3B1 | 2 | 0.2588488 | 7.04363 | 56810.739 | 97.98 |
| ^3B1 | 3 | 0.3227765 | 8.78320 | 70841.253 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1785493 | 4.85857 | 39187.040 | 90.88 |
| ^1B2 | 2 | 0.2658761 | 7.23486 | 58353.048 | 91.60 |
| ^1B2 | 3 | 0.3418547 | 9.30234 | 75028.439 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1627894 | 4.42973 | 35728.147 | 98.37 |
| ^3B2 | 2 | 0.2588488 | 7.04363 | 56810.739 | 97.98 |
| ^3B2 | 3 | 0.3227765 | 8.78320 | 70841.253 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3381246 | 9.20084 | 74209.765 | 91.14 |
| ^1A2 | 2 | 0.5835424 | 15.87900 | 128072.760 | 1.80 |
| ^1A2 | 3 | 0.7054298 | 19.19572 | 154823.950 | 5.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3379739 | 9.19674 | 74176.705 | 97.90 |
| ^3A2 | 2 | 0.5755147 | 15.66055 | 126310.865 | 0.00 |
| ^3A2 | 3 | 0.6888597 | 18.74483 | 151187.227 | 0.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8907052505
2 ^1A1 -7.7938071365
3 ^1A1 -7.7713553512
1 ^3A1 -7.9033260562
2 ^3A1 -7.8136790396
3 ^3A1 -7.7727769404
1 ^1B1 -7.8539983815
2 ^1B1 -7.7666716245
3 ^1B1 -7.6906929476
1 ^3B1 -7.8697582596
2 ^3B1 -7.7736988985
3 ^3B1 -7.7097711745
1 ^1B2 -7.8539983815
2 ^1B2 -7.7666716245
3 ^1B2 -7.6906929476
1 ^3B2 -7.8697582596
2 ^3B2 -7.7736988985
3 ^3B2 -7.7097711745
1 ^1A2 -7.6944231034
2 ^1A2 -7.4490052389
3 ^1A2 -7.3271178446
1 ^3A2 -7.6945737374
2 ^3A2 -7.4570330220
3 ^3A2 -7.3436879754
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 613.733 104.160
Date and time (Linux) : Wed Oct 9 17:25:53 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 14 seconds
Total wall time used in DALTON: 1 minute 44 seconds
Date and time (Linux) : Wed Oct 9 17:25:53 2019
Host name : nazare063.cluster
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