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BSE-PES/Data/diatomics/LIH/TZ/lih_lih-29.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:24:12 2019
Host name : nazare065.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 2.900
*******************************************************************
*********** 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 -0.36425155 Isotope 1
1 : 0.00000000 0.00000000 2.53574845 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 -0.3642515482
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.075351 0.000000 1.000000 0.000000
IC 2.075351 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 243514.95 MHz ( 8.122785 cm-1)
@ Nuclear repulsion energy : 1.034482758621 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 1.44299381 3.66772418 12.23421098
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 0.27 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.06 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.484879 -0.581161 -0.168838 -0.069122
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 17:24:13 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.94100347910 7.06D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.961822
@ MULPOP Li 0.64; H -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98282755035 1.51D-01 -4.18D-02 2 0 0 0
Virial theorem: -V/T = 1.991132
@ MULPOP Li 0.45; H -0.45;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98599924330 2.28D-02 -3.17D-03 2 0 0 0
Virial theorem: -V/T = 1.996242
@ MULPOP Li 0.36; H -0.36;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98610876987 2.95D-03 -1.10D-04 2 0 0 0
Virial theorem: -V/T = 1.996631
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 5 -7.98611167790 4.05D-04 -2.91D-06 2 0 0 0
Virial theorem: -V/T = 1.996580
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 6 -7.98611173699 6.66D-05 -5.91D-08 2 0 0 0
Virial theorem: -V/T = 1.996575
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 7 -7.98611173918 2.22D-05 -2.20D-09 2 0 0 0
Virial theorem: -V/T = 1.996573
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 8 -7.98611173950 2.19D-06 -3.22D-10 2 0 0 0
Virial theorem: -V/T = 1.996573
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 9 -7.98611173951 2.90D-07 -2.52D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.986111739507 2.90D-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 -2.44019383 -0.30462971 0.00010517 0.07212454 0.10395703
0.19292076 0.22958259 0.29468415 0.38752510 0.42380815
0.58418884 0.72349258 0.77935629 0.83426337 0.92305005
1.10130027 1.34334100 1.65588868 2.68784552 3.70099839
3.91414670 4.63711214
2 B1 0.03472187 0.12260941 0.23469013 0.37105652 0.72135183
0.75400926 0.75582241 0.94681074 1.36025510 3.75568347
4.40685239
3 B2 0.03472187 0.12260941 0.23469013 0.37105652 0.72135183
0.75400926 0.75582241 0.94681074 1.36025510 3.75568347
4.40685239
4 A2 0.22958259 0.72349258 0.77935629 3.70099839
E(LUMO) : 0.00010517 au (symmetry 1)
- E(HOMO) : -0.30462971 au (symmetry 1)
------------------------------------------
gap : 0.30473487 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.191 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.986111739507
@ Nuclear repulsion: 1.034482758621
@ Electronic energy: -9.020594498128
@ Final gradient norm: 0.000000289986
Date and time (Linux) : Wed Oct 9 17:24:13 2019
Host name : nazare065.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 0.9955 -0.0075 0.0255 -0.0053 0.0652 -0.0584 -0.0000
2 Li :s -0.0173 0.6893 -0.2136 0.1188 0.9842 -0.6508 -0.0000
3 Li :s -0.0055 -0.1035 0.3922 -0.3209 1.2072 -0.5868 0.0000
4 Li :s 0.0093 -0.2545 -1.0211 0.5374 -3.0214 0.9681 0.0000
5 Li :pz -0.1042 0.6616 0.3666 -0.1042 -0.4297 0.2480 0.0000
6 Li :pz 0.0508 -0.2617 -0.0834 -1.1814 -0.4278 -1.2583 -0.0000
7 Li :pz 0.0406 -0.2388 0.3622 1.4534 0.4173 0.4044 -0.0000
8 Li :dxx 0.0027 -0.0126 -0.0225 -0.0072 -0.0690 0.0865 0.1198
9 Li :dyy 0.0027 -0.0126 -0.0225 -0.0072 -0.0690 0.0865 -0.1198
10 Li :dzz -0.0058 0.0117 -0.0183 0.0447 -0.1041 -0.0533 0.0000
11 Li :dxx 0.0009 -0.0137 0.0688 0.0272 0.2632 -0.3489 -0.5809
12 Li :dyy 0.0009 -0.0137 0.0688 0.0272 0.2632 -0.3489 0.5809
13 Li :dzz 0.0008 -0.0054 0.0198 -0.1553 0.3648 0.3913 0.0000
14 Li :fxxz 0.0031 -0.0057 0.0028 0.0351 0.0096 0.0560 0.0235
15 Li :fyyz 0.0031 -0.0057 0.0028 0.0351 0.0096 0.0560 -0.0235
16 Li :fzzz 0.0001 -0.0003 0.0011 0.0333 0.0020 0.0456 0.0000
17 H :s -0.0034 0.7211 0.1162 -0.1762 0.0595 0.3083 0.0000
18 H :s 0.0260 -0.0784 -0.0054 -0.0350 -0.0263 -0.2157 -0.0000
19 H :s 0.0068 0.0363 0.0483 0.2608 0.1559 0.3019 -0.0000
21 H :pz -0.0088 -0.0104 -0.0019 0.0274 -0.0471 -0.0511 0.0000
24 H :dzz -0.0004 0.0017 0.0000 0.0006 0.0037 0.0160 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0070 0.1412 -0.0586 0.1006 0.0000
2 Li :s 0.1781 -0.2709 0.4021 0.0373 0.0000
3 Li :s 2.5252 1.8495 2.4444 1.2996 -0.0000
4 Li :s -0.0830 -1.7352 0.8592 -0.2197 -0.0000
5 Li :pz -1.3254 1.7829 3.1037 -0.1903 -0.0000
6 Li :pz 4.9339 -0.1392 -0.2766 1.5752 0.0000
7 Li :pz -0.4138 -0.6364 -1.0226 -0.0955 0.0000
8 Li :dxx 0.0691 -0.1626 0.1342 -0.3627 -0.6156
9 Li :dyy 0.0691 -0.1626 0.1342 -0.3627 0.6156
10 Li :dzz -0.1332 -0.4339 0.0895 0.4227 -0.0000
11 Li :dxx -0.3483 0.4674 -0.5803 0.2575 0.3972
12 Li :dyy -0.3483 0.4674 -0.5803 0.2575 -0.3972
13 Li :dzz 1.3161 1.3738 0.6613 0.1195 -0.0000
14 Li :fxxz -0.0791 0.1197 0.1624 -0.0383 0.2704
15 Li :fyyz -0.0791 0.1197 0.1624 -0.0383 -0.2704
16 Li :fzzz -0.0593 0.0843 0.1816 -0.0308 -0.0000
17 H :s -0.4618 -0.3059 -0.2935 0.0058 -0.0000
18 H :s 0.6324 0.4853 0.7460 1.2455 0.0000
19 H :s -4.6074 -2.6077 -5.0959 -2.9546 0.0000
20 H :pz 0.0014 0.0056 -0.0317 -0.0252 0.0000
21 H :pz -0.0008 -0.1071 0.0825 0.2416 -0.0000
22 H :dxx -0.0201 -0.0156 -0.0377 -0.0530 -0.0029
23 H :dyy -0.0201 -0.0156 -0.0377 -0.0530 0.0029
24 H :dzz -0.0213 -0.0082 -0.0261 -0.0619 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3538 0.3281 0.3442 -3.6391 -0.2186 -0.1713 0.0000
2 Li :px -0.4453 1.5849 0.0004 4.0836 0.2322 0.1648 -0.0000
3 Li :px 0.9835 -1.2787 -0.2014 0.6290 0.0497 0.0458 -0.0000
4 Li :dxz 0.0187 0.0070 -0.2303 0.1091 -1.0707 -0.9094 0.0000
5 Li :dxz -0.0970 -0.1820 1.1339 -0.0149 0.7568 0.5406 -0.0000
6 Li :fxxx 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 -0.2041
7 Li :fxyy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 0.6124
8 Li :fxzz 0.0167 -0.0530 -0.0313 -0.2086 0.4345 -0.5066 -0.0000
9 H :px 0.0004 0.0015 0.0096 -0.0021 0.0131 -0.0110 -0.0000
10 H :px 0.0062 0.0144 0.0052 0.0005 -0.1527 0.0122 -0.0000
11 H :dxz 0.0006 -0.0001 -0.0085 0.0019 0.0074 -0.0354 -0.0000
Orbital 8 9 10
1 Li :px -5.8654 -1.0021 -0.7722
2 Li :px 1.5898 0.6253 0.4658
3 Li :px 2.6728 0.3629 0.2771
4 Li :dxz 0.0313 -0.8973 -0.3304
5 Li :dxz 0.0095 -0.0103 0.1820
6 Li :fxxx 0.4304 0.0669 0.0271
7 Li :fxyy 0.4304 0.0669 0.0271
8 Li :fxzz 0.4505 -0.6068 -0.0791
9 H :px 0.0052 -0.1334 0.3833
10 H :px -0.0576 1.7564 -0.0040
11 H :dxz 0.0074 -0.0052 -0.9784
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3538 0.3281 0.3442 -3.6391 -0.2186 -0.1713 0.0000
2 Li :py -0.4453 1.5849 0.0004 4.0836 0.2322 0.1648 -0.0000
3 Li :py 0.9835 -1.2787 -0.2014 0.6290 0.0497 0.0458 -0.0000
4 Li :dyz 0.0187 0.0070 -0.2303 0.1091 -1.0707 -0.9094 -0.0000
5 Li :dyz -0.0970 -0.1820 1.1339 -0.0149 0.7568 0.5406 -0.0000
6 Li :fxxy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 0.6124
7 Li :fyyy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 -0.2041
8 Li :fyzz 0.0167 -0.0530 -0.0313 -0.2086 0.4345 -0.5066 -0.0000
9 H :py 0.0004 0.0015 0.0096 -0.0021 0.0131 -0.0110 -0.0000
10 H :py 0.0062 0.0144 0.0052 0.0005 -0.1527 0.0122 -0.0000
11 H :dyz 0.0006 -0.0001 -0.0085 0.0019 0.0074 -0.0354 -0.0000
Orbital 8 9 10
1 Li :py -5.8654 -1.0021 -0.7722
2 Li :py 1.5898 0.6253 0.4658
3 Li :py 2.6728 0.3629 0.2771
4 Li :dyz 0.0313 -0.8973 -0.3304
5 Li :dyz 0.0095 -0.0103 0.1820
6 Li :fxxy 0.4304 0.0669 0.0271
7 Li :fyyy 0.4304 0.0669 0.0271
8 Li :fyzz 0.4505 -0.6068 -0.0791
9 H :py 0.0052 -0.1334 0.3833
10 H :py -0.0576 1.7564 -0.0040
11 H :dyz 0.0074 -0.0052 -0.9784
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2396 -1.2312 -0.7786 -0.0968
2 Li :dxy 1.1619 0.7943 0.4457 0.0179
3 Li :fxyz -0.0471 0.5408 -0.8418 -0.1644
4 H :dxy 0.0015 -0.0058 0.0083 1.0185
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 17:24:13 2019
Host name : nazare065.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 : -8.0288140151769394
Iter. 1: Coupled cluster CC2 energy : -8.0288106288717689
Iter. 2: Coupled cluster CC2 energy : -8.0289479097604488
Iter. 3: Coupled cluster CC2 energy : -8.0289524614013583
Iter. 4: Coupled cluster CC2 energy : -8.0289490741481053
Iter. 5: Coupled cluster CC2 energy : -8.0289501325661217
Iter. 6: Coupled cluster CC2 energy : -8.0289501972479975
Iter. 7: Coupled cluster CC2 energy : -8.0289501620623724
Iter. 8: Coupled cluster CC2 energy : -8.0289501643616159
CC2 energy converged to within 0.10D-07 is -8.028950164362
Final 2-norm of the CC vector function: 3.70321855D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9861117395
Total MP2 energy: -8.0288140152
Total CC2 energy: -8.0289501644
+--------------------------------------------+
! 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 0.1439510507 3.9171073493
2 0.2415803467 6.5737356329
3 0.2599084669 7.0724691514
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.884999113615328
@@ 1 2 -7.787369817615531
@@ 1 3 -7.769041697493265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9147 %
Double Excitation Contribution : 4.0853 %
||T1||/||T2|| : 4.8454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.908517 |
| 1 1 | 2 2 | 24 | | -0.205521 |
| 1 1 | 3 2 | 25 | | -0.278420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.088576 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.108345 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.077247 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.050393 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.069897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195872
Printed all double excitations greater than 0.040424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4504 %
Double Excitation Contribution : 3.5496 %
||T1||/||T2|| : 5.2127
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 | | 0.869993 |
| 1 1 | 3 2 | 25 | | -0.440364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.055762 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.091485 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.069907 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.053418 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.056744 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196418
Printed all double excitations greater than 0.037681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7938 %
Double Excitation Contribution : 4.2062 %
||T1||/||T2|| : 4.7723
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 | | 0.352824 |
| 1 1 | 2 2 | 24 | | 0.381166 |
| 1 1 | 3 2 | 25 | | 0.812567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.042216 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.095105 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.042977 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.081783 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.069395 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.052549 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.067520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041018
--------------------------
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 0.1252894135 3.4092983672
2 0.2166052164 5.8941277663
3 0.2575552438 7.0084346934
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.903660750899310
@@ 1 2 -7.812344947926616
@@ 1 3 -7.771394920597085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4760 %
Double Excitation Contribution (+/-): 0.0051 % / 0.5188 %
||T1||/||T2|| : 13.7784
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 | | 0.863221 |
| 1 1 | 2 2 | 24 | | -0.358674 |
| 1 1 | 3 2 | 25 | | -0.205879 |
| 1 1 | 4 2 | 26 | | 0.231069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.028952 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.030985 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.021615 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.034719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3218 %
Double Excitation Contribution (+/-): 0.0020 % / 0.6761 %
||T1||/||T2|| : 12.1021
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 | | 0.278193 |
| 1 1 | 2 2 | 24 | | 0.779539 |
| 1 1 | 3 2 | 25 | | -0.465282 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.046875 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.018966 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.019143 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.019226 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.020497 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.028622 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.016762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9758 %
Double Excitation Contribution (+/-): 0.0034 % / 1.0208 %
||T1||/||T2|| : 9.8303
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 | | 0.396875 |
| 1 1 | 2 2 | 24 | | 0.291142 |
| 1 1 | 3 2 | 25 | | 0.798759 |
| 1 1 | 4 2 | 26 | | -0.284021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045057 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.029295 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.027876 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.042770 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.033330 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.022658 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020241
*******************************************************************************
--------------------------
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 0.1801446734 4.9019859220
2 0.2652436145 7.2176459034
3 0.3441077491 9.3636481712
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.848805490934733
@@ 2 2 -7.763706549860458
@@ 2 3 -7.684842415230494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3168 %
Double Excitation Contribution : 4.6832 %
||T1||/||T2|| : 4.5114
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 | | 0.834474 |
| 2 1 | 2 2 | 13 | | 0.480556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.086288 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.092648 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.077544 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.051453 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068786 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.051853 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.045210 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.053644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195261
Printed all double excitations greater than 0.043281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5651 %
Double Excitation Contribution : 4.4349 %
||T1||/||T2|| : 4.6420
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 | | -0.500587 |
| 2 1 | 2 2 | 13 | | 0.814967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050651 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.068148 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.076579 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.082128 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.075852 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.047101 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1411 %
Double Excitation Contribution : 3.8589 %
||T1||/||T2|| : 4.9914
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 | | 0.966844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.065517 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.085103 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.069783 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.070190 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.040089 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.073563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196103
Printed all double excitations greater than 0.039288
*******************************************************************************
--------------------------
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 0.1633845453 4.4459196359
2 0.2581268151 7.0239879396
3 0.3206664735 8.7257786141
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.865565619069186
@@ 2 2 -7.770823349299133
@@ 2 3 -7.708283690847110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4040 %
Double Excitation Contribution (+/-): 0.0039 % / 0.5921 %
||T1||/||T2|| : 12.9145
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 | | 0.765963 |
| 2 1 | 2 2 | 13 | | 0.553090 |
| 2 1 | 3 2 | 14 | | 0.278228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.027282 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.033632 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.025628 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.021241 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.028526 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016224 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0010 %
Double Excitation Contribution (+/-): 0.0032 % / 0.9958 %
||T1||/||T2|| : 9.9550
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 | | -0.624540 |
| 2 1 | 2 2 | 13 | | 0.713106 |
| 2 1 | 3 2 | 14 | | 0.222098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032946 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040293 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.028593 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.024203 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027816 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029277 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034184 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.024204 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.025405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2505 %
Double Excitation Contribution (+/-): 0.0033 % / 0.7462 %
||T1||/||T2|| : 11.5075
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 | | -0.346226 |
| 2 1 | 3 2 | 14 | | 0.918449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021773 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019622 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017464 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.035036 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036730 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029085 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.018294 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.030781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017315
*******************************************************************************
--------------------------
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 0.1801446734 4.9019859220
2 0.2652436145 7.2176459034
3 0.3441077491 9.3636481712
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.848805490934733
@@ 3 2 -7.763706549860458
@@ 3 3 -7.684842415230494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3168 %
Double Excitation Contribution : 4.6832 %
||T1||/||T2|| : 4.5114
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 | | 0.834474 |
| 3 1 | 2 2 | 13 | | 0.480556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.086288 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.092648 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.077544 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.051453 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068786 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.051853 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.045210 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.053644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195261
Printed all double excitations greater than 0.043281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5651 %
Double Excitation Contribution : 4.4349 %
||T1||/||T2|| : 4.6420
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 | | -0.500587 |
| 3 1 | 2 2 | 13 | | 0.814967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050651 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.068148 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.076579 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.082128 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.075852 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.047101 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1411 %
Double Excitation Contribution : 3.8589 %
||T1||/||T2|| : 4.9914
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 | | 0.966844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.065517 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.085103 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.069783 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.070190 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.040089 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.073563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196103
Printed all double excitations greater than 0.039288
*******************************************************************************
--------------------------
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 0.1633845453 4.4459196359
2 0.2581268151 7.0239879396
3 0.3206664735 8.7257786141
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.865565619069184
@@ 3 2 -7.770823349299132
@@ 3 3 -7.708283690847111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4040 %
Double Excitation Contribution (+/-): 0.0039 % / 0.5921 %
||T1||/||T2|| : 12.9145
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 | | 0.765963 |
| 3 1 | 2 2 | 13 | | 0.553090 |
| 3 1 | 3 2 | 14 | | 0.278228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.027282 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.033632 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.025628 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.021241 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.028526 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016224 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0010 %
Double Excitation Contribution (+/-): 0.0032 % / 0.9958 %
||T1||/||T2|| : 9.9550
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 | | -0.624540 |
| 3 1 | 2 2 | 13 | | 0.713106 |
| 3 1 | 3 2 | 14 | | 0.222098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032946 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040293 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.028593 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.024203 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027816 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029277 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034184 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.024204 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.025405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2505 %
Double Excitation Contribution (+/-): 0.0033 % / 0.7462 %
||T1||/||T2|| : 11.5075
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 | | -0.346226 |
| 3 1 | 3 2 | 14 | | 0.918449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021773 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019622 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017464 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.035036 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036730 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029085 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.018294 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.030781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017315
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.263
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3390602832 9.2262996357
2 0.6789599628 18.4754404120
3 0.7648643016 20.8130163798
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.689889881192593
@@ 4 2 -7.349990201521874
@@ 4 3 -7.264085862745414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4209 %
Double Excitation Contribution : 4.5791 %
||T1||/||T2|| : 4.5649
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 | | 0.973805 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.090013 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.097349 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.090460 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.056092 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.076586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0720 %
Double Excitation Contribution : 99.9280 %
||T1||/||T2|| : 0.0268
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 | | 0.026499 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005366
Printed all double excitations greater than 0.199928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6641 %
Double Excitation Contribution : 89.3359 %
||T1||/||T2|| : 0.3455
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 | | 0.238582 |
| 4 1 | 3 2 | 7 | | 0.215343 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.664591 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.664579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.065312
Printed all double excitations greater than 0.189035
*******************************************************************************
--------------------------
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 0.3397679846 9.2455571722
2 0.6787031451 18.4684520468
3 0.7661851884 20.8489595371
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.689182179725539
@@ 4 2 -7.350247019224219
@@ 4 3 -7.262764975976764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1933 %
Double Excitation Contribution (+/-): 0.0029 % / 0.8038 %
||T1||/||T2|| : 11.0889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.992087 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.038189 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.044149 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.036659 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.027903 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.038510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4685 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 : 20.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1583 %
Double Excitation Contribution (+/-): 0.0003 % / 92.8414 %
||T1||/||T2|| : 0.2777
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 | | 0.204951 |
| 4 1 | 3 2 | 7 | | 0.171577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.681128 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.681127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.053510
Printed all double excitations greater than 0.192709
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 : -8.0289501643616159
Iter. 1: Coupled cluster CCSD energy : -8.0363516260862706
Iter. 2: Coupled cluster CCSD energy : -8.0394049846704938
Iter. 3: Coupled cluster CCSD energy : -8.0394462389888055
Iter. 4: Coupled cluster CCSD energy : -8.0394528510848602
Iter. 5: Coupled cluster CCSD energy : -8.0394672163660381
Iter. 6: Coupled cluster CCSD energy : -8.0394722853559717
Iter. 7: Coupled cluster CCSD energy : -8.0394728580097699
Iter. 8: Coupled cluster CCSD energy : -8.0394729639127060
Iter. 9: Coupled cluster CCSD energy : -8.0394728651340106
Iter. 10: Coupled cluster CCSD energy : -8.0394728186075124
Iter. 11: Coupled cluster CCSD energy : -8.0394728084543328
Iter. 12: Coupled cluster CCSD energy : -8.0394728207932928
Iter. 13: Coupled cluster CCSD energy : -8.0394728246770963
CCSD energy converged to within 0.10D-07 is -8.039472824677
Final 2-norm of the CC vector function: 9.20234250D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9861117395
Total RSTAR energy: -8.0289501644
Total CCSD energy: -8.0394728247
+--------------------------------------------+
! 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 0.1354289033 3.6852079208
2 0.2339267325 6.3654701954
3 0.2542066247 6.9173141326
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.904043921378212
@@ 1 2 -7.805546092164645
@@ 1 3 -7.785266200009155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9241 %
Double Excitation Contribution : 9.0759 %
||T1||/||T2|| : 3.1651
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 | | 0.879333 |
| 1 1 | 2 2 | 24 | | -0.212137 |
| 1 1 | 3 2 | 25 | | -0.275100 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.103566 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.146156 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.124930 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.088557 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.126772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.190708
Printed all double excitations greater than 0.060253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9417 %
Double Excitation Contribution : 8.0583 %
||T1||/||T2|| : 3.3778
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 | | 0.838897 |
| 1 1 | 3 2 | 25 | | -0.446638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.081187 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118121 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080400 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090705 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.098173 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.110116 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.191772
Printed all double excitations greater than 0.056774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8960 %
Double Excitation Contribution : 8.1040 %
||T1||/||T2|| : 3.3674
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 | | 0.362019 |
| 1 1 | 2 2 | 24 | | 0.383775 |
| 1 1 | 3 2 | 25 | | 0.782158 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.101101 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.104289 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.063182 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058279 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.099340 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.079357 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.114778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.191725
Printed all double excitations greater than 0.056935
--------------------------
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 0.1221218147 3.3231036203
2 0.2135380841 5.8106668486
3 0.2520804877 6.8594590023
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.917351009974205
@@ 1 2 -7.825934740626152
@@ 1 3 -7.787392336990571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7074 %
Double Excitation Contribution (+/-): 0.0073 % / 1.2852 %
||T1||/||T2|| : 8.7387
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 | | 0.869309 |
| 1 1 | 2 2 | 24 | | -0.337536 |
| 1 1 | 3 2 | 25 | | -0.224172 |
| 1 1 | 4 2 | 26 | | 0.214741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040046 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044418 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036516 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4546 %
Double Excitation Contribution (+/-): 0.0023 % / 1.5431 %
||T1||/||T2|| : 7.9817
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 | | 0.223828 |
| 1 1 | 2 2 | 24 | | 0.791723 |
| 1 1 | 3 2 | 25 | | -0.469626 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060034 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.027899 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033665 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.029904 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047770 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025872 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.031141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8661 %
Double Excitation Contribution (+/-): 0.0044 % / 2.1295 %
||T1||/||T2|| : 6.7723
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 | | 0.400291 |
| 1 1 | 2 2 | 24 | | 0.316016 |
| 1 1 | 3 2 | 25 | | 0.790377 |
| 1 1 | 4 2 | 26 | | -0.260041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.049406 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040867 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037621 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032722 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056008 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.050208 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.038902 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029215
*******************************************************************************
--------------------------
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 0.1718665167 4.6767258196
2 0.2587858591 7.0419214401
3 0.3352831739 9.1235192632
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.867606307946312
@@ 2 2 -7.780686965575951
@@ 2 3 -7.704189650812759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5316 %
Double Excitation Contribution : 9.4684 %
||T1||/||T2|| : 3.0922
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 | | 0.801913 |
| 2 1 | 2 2 | 13 | | 0.483031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099776 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116258 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106341 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083616 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.117915 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066676 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070533 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.075512 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190296
Printed all double excitations greater than 0.061542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3069 %
Double Excitation Contribution : 8.6931 %
||T1||/||T2|| : 3.2409
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 | | -0.512029 |
| 2 1 | 2 2 | 13 | | 0.780792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076368 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070440 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095129 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.106553 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107086 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076554 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191109
Printed all double excitations greater than 0.058968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1692 %
Double Excitation Contribution : 8.8308 %
||T1||/||T2|| : 3.2131
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 | | 0.937910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.099712 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.132369 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114101 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112165 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.133783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190965
Printed all double excitations greater than 0.059433
*******************************************************************************
--------------------------
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 0.1577914393 4.2937234787
2 0.2528740637 6.8810533034
3 0.3146641106 8.5624460110
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.881681385417527
@@ 2 2 -7.786598761001422
@@ 2 3 -7.724808714064364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2689 %
Double Excitation Contribution (+/-): 0.0058 % / 1.7254 %
||T1||/||T2|| : 7.5343
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 | | 0.764150 |
| 2 1 | 2 2 | 13 | | 0.552543 |
| 2 1 | 3 2 | 14 | | 0.265361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040867 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049624 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043412 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036325 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051744 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026987 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031595 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030164 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198261
Printed all double excitations greater than 0.026314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9076 %
Double Excitation Contribution (+/-): 0.0043 % / 2.0881 %
||T1||/||T2|| : 6.8404
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 | | -0.617008 |
| 2 1 | 2 2 | 13 | | 0.716369 |
| 2 1 | 3 2 | 14 | | 0.204664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036863 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046128 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038500 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035754 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046793 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.039859 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.047764 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040688 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033330 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0919 %
Double Excitation Contribution (+/-): 0.0040 % / 1.9041 %
||T1||/||T2|| : 7.1699
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 | | -0.314668 |
| 2 1 | 3 2 | 14 | | 0.923822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029438 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053229 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057676 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048818 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036174 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027627
*******************************************************************************
--------------------------
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 0.1718665167 4.6767258196
2 0.2587858591 7.0419214401
3 0.3352831739 9.1235192632
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.867606307946311
@@ 3 2 -7.780686965575951
@@ 3 3 -7.704189650812756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5316 %
Double Excitation Contribution : 9.4684 %
||T1||/||T2|| : 3.0922
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 | | 0.801913 |
| 3 1 | 2 2 | 13 | | 0.483031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099776 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116258 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106341 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083616 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.117915 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066676 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070533 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.075512 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190296
Printed all double excitations greater than 0.061542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3069 %
Double Excitation Contribution : 8.6931 %
||T1||/||T2|| : 3.2409
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 | | -0.512029 |
| 3 1 | 2 2 | 13 | | 0.780792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076368 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070440 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095129 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.106553 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107086 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076554 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191109
Printed all double excitations greater than 0.058968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1692 %
Double Excitation Contribution : 8.8308 %
||T1||/||T2|| : 3.2131
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 | | 0.937910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.099712 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.132369 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114101 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112165 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.133783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190965
Printed all double excitations greater than 0.059433
*******************************************************************************
--------------------------
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 0.1577914393 4.2937234787
2 0.2528740637 6.8810533034
3 0.3146641106 8.5624460110
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.881681385417526
@@ 3 2 -7.786598761001422
@@ 3 3 -7.724808714064365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2689 %
Double Excitation Contribution (+/-): 0.0058 % / 1.7254 %
||T1||/||T2|| : 7.5343
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 | | 0.764150 |
| 3 1 | 2 2 | 13 | | 0.552543 |
| 3 1 | 3 2 | 14 | | 0.265361 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040867 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049624 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043412 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036325 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051744 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026987 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031595 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030164 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198261
Printed all double excitations greater than 0.026314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9076 %
Double Excitation Contribution (+/-): 0.0043 % / 2.0881 %
||T1||/||T2|| : 6.8404
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 | | -0.617008 |
| 3 1 | 2 2 | 13 | | 0.716369 |
| 3 1 | 3 2 | 14 | | 0.204664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036863 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046128 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038500 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035754 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046793 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.039859 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.047764 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040688 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033330 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0919 %
Double Excitation Contribution (+/-): 0.0040 % / 1.9041 %
||T1||/||T2|| : 7.1699
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 | | -0.314668 |
| 3 1 | 3 2 | 14 | | 0.923822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029438 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053229 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057676 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048818 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036174 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027627
*******************************************************************************
--------------------------
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 0.3314499117 9.0192108923
2 0.5750751402 15.6485905886
3 0.6948475000 18.9077622886
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.708022913026753
@@ 4 2 -7.464397684512977
@@ 4 3 -7.344625324721134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8862 %
Double Excitation Contribution : 9.1138 %
||T1||/||T2|| : 3.1579
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 | | 0.950049 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.111791 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132054 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121127 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.095899 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.135985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.190669
Printed all double excitations greater than 0.060378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4105 %
Double Excitation Contribution : 98.5895 %
||T1||/||T2|| : 0.1196
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 | | -0.032584 |
| 4 1 | 3 2 | 7 | | -0.113190 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.389275 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373117 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.286485 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373117 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.301583 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.245652 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.286485 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.245652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9053
Printed all single excitations greater than 0.023753
Printed all double excitations greater than 0.198585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0068 %
Double Excitation Contribution : 95.9932 %
||T1||/||T2|| : 0.2043
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 | | -0.063477 |
| 4 1 | 3 2 | 7 | | -0.187841 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.517730 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.502089 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.296550 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.296553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8575
Printed all single excitations greater than 0.040034
Printed all double excitations greater than 0.195952
*******************************************************************************
--------------------------
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 0.3312832357 9.0146754093
2 0.5676067514 15.4453653912
3 0.6770824852 18.4243516476
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.708189588964686
@@ 4 2 -7.471866073325966
@@ 4 3 -7.362390339440559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8236 %
Double Excitation Contribution (+/-): 0.0036 % / 2.1727 %
||T1||/||T2|| : 6.7043
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 | | 0.985241 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056885 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067497 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.060990 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049211 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197812
Printed all double excitations greater than 0.029505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0078 % / 99.9922 %
||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 | -0.391781 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377682 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.298885 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377682 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.314829 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.262849 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.298885 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.262849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
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 : 18.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6019 %
Double Excitation Contribution (+/-): 0.0047 % / 99.3934 %
||T1||/||T2|| : 0.0778
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 | | -0.017548 |
| 4 1 | 2 2 | 6 | | 0.054033 |
| 4 1 | 3 2 | 7 | | 0.052824 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.517658 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.359668 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.234770 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.517658 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.359668 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.234770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.015517
Printed all double excitations greater than 0.199397
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 : -8.0394728246770963
Iter. 1: Coupled cluster CC3 energy : -8.0395417963904219
Iter. 2: Coupled cluster CC3 energy : -8.0395547685805209
Iter. 3: Coupled cluster CC3 energy : -8.0395601510737258
Iter. 4: Coupled cluster CC3 energy : -8.0395614831805275
Iter. 5: Coupled cluster CC3 energy : -8.0395613937455810
Iter. 6: Coupled cluster CC3 energy : -8.0395612788348192
Iter. 7: Coupled cluster CC3 energy : -8.0395612977286959
Iter. 8: Coupled cluster CC3 energy : -8.0395613140466011
Iter. 9: Coupled cluster CC3 energy : -8.0395613156585650
CC3 energy converged to within 0.10D-07 is -8.039561315659
Final 2-norm of the CC vector function: 1.32463461D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9861117395
Total RSTAR energy: -8.0394728247
Total CC3 energy: -8.0395613157
+--------------------------------------------+
! 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= 0.254207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1351744060 3.6782826959
2 0.2339146258 6.3651407545
3 0.2541084159 6.9146417367
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.904386909698340
@@ 1 2 -7.805646689877563
@@ 1 3 -7.785452899732680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7746 %
Double Excitation Contribution : 9.2254 %
||T1||/||T2|| : 3.1368
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 | | 0.878214 |
| 1 1 | 2 2 | 24 | | -0.212555 |
| 1 1 | 3 2 | 25 | | -0.275474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.104667 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.147503 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.125984 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.089201 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.127336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.190551
Printed all double excitations greater than 0.060747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8795 %
Double Excitation Contribution : 8.1205 %
||T1||/||T2|| : 3.3637
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 | | 0.838513 |
| 1 1 | 3 2 | 25 | | -0.446616 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.081833 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118743 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080479 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091179 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.098532 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.110393 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191708
Printed all double excitations greater than 0.056993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7948 %
Double Excitation Contribution : 8.2052 %
||T1||/||T2|| : 3.3447
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 | | 0.363170 |
| 1 1 | 2 2 | 24 | | 0.382491 |
| 1 1 | 3 2 | 25 | | 0.781586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.101975 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105282 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.063662 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058468 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.100174 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.079783 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.115316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191619
Printed all double excitations greater than 0.057290
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= 0.254108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135174 3.678283
2 0.233915 6.365141
3 0.254108 6.914642
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 -7.785452897032494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7746 %
Double Excitation Contribution : 9.2254 %
||T1||/||T2|| : 3.1368
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 | | 0.878214 |
| 1 1 | 2 2 | 24 | | -0.212555 |
| 1 1 | 3 2 | 25 | | -0.275474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.104667 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.147503 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.125984 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.089201 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.127336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.190551
Printed all double excitations greater than 0.060747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8795 %
Double Excitation Contribution : 8.1205 %
||T1||/||T2|| : 3.3637
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 | | 0.838513 |
| 1 1 | 3 2 | 25 | | -0.446616 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.081833 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118743 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080479 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091179 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.098532 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.110393 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191708
Printed all double excitations greater than 0.056993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7948 %
Double Excitation Contribution : 8.2052 %
||T1||/||T2|| : 3.3447
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 | | 0.363170 |
| 1 1 | 2 2 | 24 | | 0.382491 |
| 1 1 | 3 2 | 25 | | 0.781586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.101975 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105282 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.063662 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058468 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.100174 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.079783 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.115316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191619
Printed all double excitations greater than 0.057290
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= 0.233915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135175 3.678311
2 0.233915 6.365144
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 -7.805646579803923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7746 %
Double Excitation Contribution : 9.2254 %
||T1||/||T2|| : 3.1368
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 | | 0.878214 |
| 1 1 | 2 2 | 24 | | -0.212554 |
| 1 1 | 3 2 | 25 | | -0.275474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.104667 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.147503 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.125984 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.089201 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.127336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.190551
Printed all double excitations greater than 0.060747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8795 %
Double Excitation Contribution : 8.1205 %
||T1||/||T2|| : 3.3637
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 | | 0.838514 |
| 1 1 | 3 2 | 25 | | -0.446615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.081833 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118743 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080479 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091179 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.098532 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.110393 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191708
Printed all double excitations greater than 0.056993
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135180 3.678445
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 -7.904380955184977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7746 %
Double Excitation Contribution : 9.2254 %
||T1||/||T2|| : 3.1368
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 | | 0.878214 |
| 1 1 | 2 2 | 24 | | -0.212554 |
| 1 1 | 3 2 | 25 | | -0.275474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.104667 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.147503 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.125984 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.089201 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.127336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.190551
Printed all double excitations greater than 0.060747
--------------------------
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= 0.252080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1220908296 3.3222604734
2 0.2135602646 5.8112704118
3 0.2520295239 6.8580722070
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.917470486036488
@@ 1 2 -7.826001051068017
@@ 1 3 -7.787531791761980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6895 %
Double Excitation Contribution (+/-): 0.0077 % / 1.3028 %
||T1||/||T2|| : 8.6778
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 | | 0.869229 |
| 1 1 | 2 2 | 24 | | -0.337262 |
| 1 1 | 3 2 | 25 | | -0.224816 |
| 1 1 | 4 2 | 26 | | 0.214388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040353 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044798 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036679 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4376 %
Double Excitation Contribution (+/-): 0.0024 % / 1.5599 %
||T1||/||T2|| : 7.9376
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 | | 0.222703 |
| 1 1 | 2 2 | 24 | | 0.791735 |
| 1 1 | 3 2 | 25 | | -0.469852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060502 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028160 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033826 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.030027 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047891 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026089 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.031302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.024999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8389 %
Double Excitation Contribution (+/-): 0.0047 % / 2.1565 %
||T1||/||T2|| : 6.7285
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 | | 0.400772 |
| 1 1 | 2 2 | 24 | | 0.316659 |
| 1 1 | 3 2 | 25 | | 0.790119 |
| 1 1 | 4 2 | 26 | | -0.258815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.049786 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041454 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037803 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032814 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056412 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.050563 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.039132 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029401
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= 0.252030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122091 3.322260
2 0.213560 5.811270
3 0.252030 6.858072
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 -7.787531792775416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6895 %
Double Excitation Contribution (+/-): 0.0077 % / 1.3028 %
||T1||/||T2|| : 8.6778
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 | | 0.869229 |
| 1 1 | 2 2 | 24 | | -0.337262 |
| 1 1 | 3 2 | 25 | | -0.224816 |
| 1 1 | 4 2 | 26 | | 0.214388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040353 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044798 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036679 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4376 %
Double Excitation Contribution (+/-): 0.0024 % / 1.5599 %
||T1||/||T2|| : 7.9376
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 | | 0.222703 |
| 1 1 | 2 2 | 24 | | 0.791735 |
| 1 1 | 3 2 | 25 | | -0.469852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060502 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028160 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033826 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.030027 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047891 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026089 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.031302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.024999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8389 %
Double Excitation Contribution (+/-): 0.0047 % / 2.1565 %
||T1||/||T2|| : 6.7285
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 | | 0.400772 |
| 1 1 | 2 2 | 24 | | 0.316659 |
| 1 1 | 3 2 | 25 | | 0.790119 |
| 1 1 | 4 2 | 26 | | -0.258815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.049786 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041454 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037803 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032814 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056412 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.050563 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.039132 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029401
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= 0.213560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122090 3.322241
2 0.213560 5.811252
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 -7.826001716911580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6894 %
Double Excitation Contribution (+/-): 0.0077 % / 1.3028 %
||T1||/||T2|| : 8.6778
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 | | 0.869229 |
| 1 1 | 2 2 | 24 | | -0.337261 |
| 1 1 | 3 2 | 25 | | -0.224817 |
| 1 1 | 4 2 | 26 | | 0.214388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040353 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044798 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036679 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4376 %
Double Excitation Contribution (+/-): 0.0024 % / 1.5599 %
||T1||/||T2|| : 7.9376
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 | | 0.222702 |
| 1 1 | 2 2 | 24 | | 0.791736 |
| 1 1 | 3 2 | 25 | | -0.469851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060502 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028160 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033826 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.030027 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047891 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026089 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.031302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.024999
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122089 3.322198
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 -7.917472800180962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6894 %
Double Excitation Contribution (+/-): 0.0077 % / 1.3028 %
||T1||/||T2|| : 8.6778
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 | | 0.869229 |
| 1 1 | 2 2 | 24 | | -0.337261 |
| 1 1 | 3 2 | 25 | | -0.224817 |
| 1 1 | 4 2 | 26 | | 0.214388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040353 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044798 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036679 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022896
*******************************************************************************
--------------------------
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= 0.335283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1717430378 4.6733657859
2 0.2587022808 7.0396471598
3 0.3352561234 9.1227831819
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.867818277898351
@@ 2 2 -7.780859034823082
@@ 2 3 -7.704305192281793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4237 %
Double Excitation Contribution : 9.5763 %
||T1||/||T2|| : 3.0729
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 | | 0.800889 |
| 2 1 | 2 2 | 13 | | 0.483528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100656 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116912 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106926 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083921 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118245 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067486 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071197 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076154 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2121 %
Double Excitation Contribution : 8.7879 %
||T1||/||T2|| : 3.2217
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 | | -0.512826 |
| 2 1 | 2 2 | 13 | | 0.779632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076861 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070743 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096060 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107186 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107735 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076863 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191010
Printed all double excitations greater than 0.059289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0864 %
Double Excitation Contribution : 8.9136 %
||T1||/||T2|| : 3.1967
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 | | 0.937530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.100609 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.133158 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114754 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112604 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.134195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190878
Printed all double excitations greater than 0.059711
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= 0.335256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171743 4.673366
2 0.258702 7.039647
3 0.335256 9.122783
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 -7.704305191810991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4237 %
Double Excitation Contribution : 9.5763 %
||T1||/||T2|| : 3.0729
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 | | 0.800889 |
| 2 1 | 2 2 | 13 | | 0.483528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100656 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116912 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106926 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083921 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118245 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067486 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071197 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076154 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2121 %
Double Excitation Contribution : 8.7879 %
||T1||/||T2|| : 3.2217
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 | | -0.512826 |
| 2 1 | 2 2 | 13 | | 0.779632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076861 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070743 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096060 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107186 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107735 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076863 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191010
Printed all double excitations greater than 0.059289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0864 %
Double Excitation Contribution : 8.9136 %
||T1||/||T2|| : 3.1967
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 | | 0.937530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.100609 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.133158 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114754 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112604 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.134195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190878
Printed all double excitations greater than 0.059711
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= 0.258702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171746 4.673442
2 0.258704 7.039705
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 -7.780856896190682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4237 %
Double Excitation Contribution : 9.5763 %
||T1||/||T2|| : 3.0729
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 | | 0.800898 |
| 2 1 | 2 2 | 13 | | 0.483514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100657 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116913 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106927 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083922 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118246 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067485 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071195 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076152 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2120 %
Double Excitation Contribution : 8.7880 %
||T1||/||T2|| : 3.2217
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 | | -0.512812 |
| 2 1 | 2 2 | 13 | | 0.779641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076859 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070741 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096061 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107187 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107737 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076864 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191010
Printed all double excitations greater than 0.059289
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171749 4.673526
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 -7.867812378672959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4237 %
Double Excitation Contribution : 9.5763 %
||T1||/||T2|| : 3.0729
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 | | 0.800898 |
| 2 1 | 2 2 | 13 | | 0.483514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100657 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116913 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106927 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083922 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118246 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067485 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071195 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076152 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061891
*******************************************************************************
--------------------------
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= 0.314664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1577377640 4.2922629010
2 0.2528363583 6.8800272874
3 0.3146412190 8.5618230977
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.881823551642939
@@ 2 2 -7.786724957379956
@@ 2 3 -7.724920096689488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2470 %
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
||T1||/||T2|| : 7.4863
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 | | 0.763764 |
| 2 1 | 2 2 | 13 | | 0.552868 |
| 2 1 | 3 2 | 14 | | 0.265186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041271 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043696 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8839 %
Double Excitation Contribution (+/-): 0.0045 % / 2.1115 %
||T1||/||T2|| : 6.8013
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 | | -0.617350 |
| 2 1 | 2 2 | 13 | | 0.716013 |
| 2 1 | 3 2 | 14 | | 0.204103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035918 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046959 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040264 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0680 %
Double Excitation Contribution (+/-): 0.0043 % / 1.9277 %
||T1||/||T2|| : 7.1246
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 | | -0.313859 |
| 2 1 | 3 2 | 14 | | 0.923967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029584 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053728 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.058048 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049121 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036352 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198059
Printed all double excitations greater than 0.027799
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= 0.314641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157738 4.292263
2 0.252836 6.880027
3 0.314641 8.561823
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 -7.724920097146962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2470 %
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
||T1||/||T2|| : 7.4863
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 | | 0.763764 |
| 2 1 | 2 2 | 13 | | 0.552868 |
| 2 1 | 3 2 | 14 | | 0.265186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041271 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043696 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8839 %
Double Excitation Contribution (+/-): 0.0045 % / 2.1115 %
||T1||/||T2|| : 6.8013
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 | | -0.617350 |
| 2 1 | 2 2 | 13 | | 0.716013 |
| 2 1 | 3 2 | 14 | | 0.204103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035918 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046959 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040264 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0680 %
Double Excitation Contribution (+/-): 0.0043 % / 1.9277 %
||T1||/||T2|| : 7.1246
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 | | -0.313859 |
| 2 1 | 3 2 | 14 | | 0.923967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029584 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053728 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.058048 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049121 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036352 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198059
Printed all double excitations greater than 0.027799
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= 0.252836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157737 4.292243
2 0.252835 6.879999
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 -7.786725999127629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2470 %
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
||T1||/||T2|| : 7.4863
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 | | 0.763768 |
| 2 1 | 2 2 | 13 | | 0.552864 |
| 2 1 | 3 2 | 14 | | 0.265185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041272 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043697 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8839 %
Double Excitation Contribution (+/-): 0.0045 % / 2.1115 %
||T1||/||T2|| : 6.8013
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 | | -0.617346 |
| 2 1 | 2 2 | 13 | | 0.716016 |
| 2 1 | 3 2 | 14 | | 0.204104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035917 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046958 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040265 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029093
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157736 4.292214
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 -7.881825342877363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2470 %
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
||T1||/||T2|| : 7.4863
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 | | 0.763768 |
| 2 1 | 2 2 | 13 | | 0.552864 |
| 2 1 | 3 2 | 14 | | 0.265185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041272 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043697 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026480
*******************************************************************************
--------------------------
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= 0.335283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1717430378 4.6733657859
2 0.2587022808 7.0396471598
3 0.3352561234 9.1227831819
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.867818277898352
@@ 3 2 -7.780859034823081
@@ 3 3 -7.704305192281793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4237 %
Double Excitation Contribution : 9.5763 %
||T1||/||T2|| : 3.0729
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 | | 0.800889 |
| 3 1 | 2 2 | 13 | | 0.483528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100656 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116912 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106926 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083921 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118245 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067486 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071197 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076154 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2121 %
Double Excitation Contribution : 8.7879 %
||T1||/||T2|| : 3.2217
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 | | -0.512826 |
| 3 1 | 2 2 | 13 | | 0.779632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076861 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070743 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096060 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107186 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107735 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076863 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191010
Printed all double excitations greater than 0.059289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0864 %
Double Excitation Contribution : 8.9136 %
||T1||/||T2|| : 3.1967
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 | | 0.937530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.100609 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.133158 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114754 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112604 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.134195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190878
Printed all double excitations greater than 0.059711
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= 0.335256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171743 4.673366
2 0.258702 7.039647
3 0.335256 9.122783
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 -7.704305191810991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4237 %
Double Excitation Contribution : 9.5763 %
||T1||/||T2|| : 3.0729
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 | | 0.800889 |
| 3 1 | 2 2 | 13 | | 0.483528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100656 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116912 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106926 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083921 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118245 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067486 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071197 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076154 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2121 %
Double Excitation Contribution : 8.7879 %
||T1||/||T2|| : 3.2217
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 | | -0.512826 |
| 3 1 | 2 2 | 13 | | 0.779632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076861 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070743 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096060 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107186 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107735 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076863 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191010
Printed all double excitations greater than 0.059289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0864 %
Double Excitation Contribution : 8.9136 %
||T1||/||T2|| : 3.1967
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 | | 0.937530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.100609 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.133158 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114754 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112604 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.134195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190878
Printed all double excitations greater than 0.059711
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= 0.258702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171746 4.673442
2 0.258704 7.039705
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 -7.780856896190681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4237 %
Double Excitation Contribution : 9.5763 %
||T1||/||T2|| : 3.0729
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 | | 0.800898 |
| 3 1 | 2 2 | 13 | | 0.483514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100657 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116913 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106927 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083922 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118246 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067485 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071195 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076152 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2120 %
Double Excitation Contribution : 8.7880 %
||T1||/||T2|| : 3.2217
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 | | -0.512812 |
| 3 1 | 2 2 | 13 | | 0.779641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076859 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070741 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096061 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107187 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107737 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076864 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191010
Printed all double excitations greater than 0.059289
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171749 4.673526
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 -7.867812378672959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4237 %
Double Excitation Contribution : 9.5763 %
||T1||/||T2|| : 3.0729
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 | | 0.800898 |
| 3 1 | 2 2 | 13 | | 0.483514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100657 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116913 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106927 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083922 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118246 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067485 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071195 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076152 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061891
*******************************************************************************
--------------------------
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= 0.314664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1577377640 4.2922629010
2 0.2528363583 6.8800272874
3 0.3146412190 8.5618230977
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.881823551642939
@@ 3 2 -7.786724957379957
@@ 3 3 -7.724920096689488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2470 %
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
||T1||/||T2|| : 7.4863
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 | | 0.763764 |
| 3 1 | 2 2 | 13 | | 0.552868 |
| 3 1 | 3 2 | 14 | | 0.265186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041271 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043696 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8839 %
Double Excitation Contribution (+/-): 0.0045 % / 2.1115 %
||T1||/||T2|| : 6.8013
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 | | -0.617350 |
| 3 1 | 2 2 | 13 | | 0.716013 |
| 3 1 | 3 2 | 14 | | 0.204103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035918 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046959 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040264 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0680 %
Double Excitation Contribution (+/-): 0.0043 % / 1.9277 %
||T1||/||T2|| : 7.1246
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 | | -0.313859 |
| 3 1 | 3 2 | 14 | | 0.923967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029584 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053728 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.058048 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049121 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036352 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198059
Printed all double excitations greater than 0.027799
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= 0.314641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157738 4.292263
2 0.252836 6.880027
3 0.314641 8.561823
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 -7.724920097146962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2470 %
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
||T1||/||T2|| : 7.4863
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 | | 0.763764 |
| 3 1 | 2 2 | 13 | | 0.552868 |
| 3 1 | 3 2 | 14 | | 0.265186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041271 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043696 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8839 %
Double Excitation Contribution (+/-): 0.0045 % / 2.1115 %
||T1||/||T2|| : 6.8013
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 | | -0.617350 |
| 3 1 | 2 2 | 13 | | 0.716013 |
| 3 1 | 3 2 | 14 | | 0.204103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035918 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046959 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040264 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0680 %
Double Excitation Contribution (+/-): 0.0043 % / 1.9277 %
||T1||/||T2|| : 7.1246
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 | | -0.313859 |
| 3 1 | 3 2 | 14 | | 0.923967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029584 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053728 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.058048 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049121 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036352 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198059
Printed all double excitations greater than 0.027799
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= 0.252836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157737 4.292243
2 0.252835 6.879999
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 -7.786725999127629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2470 %
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
||T1||/||T2|| : 7.4863
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 | | 0.763768 |
| 3 1 | 2 2 | 13 | | 0.552864 |
| 3 1 | 3 2 | 14 | | 0.265185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041272 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043697 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8839 %
Double Excitation Contribution (+/-): 0.0045 % / 2.1115 %
||T1||/||T2|| : 6.8013
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 | | -0.617346 |
| 3 1 | 2 2 | 13 | | 0.716016 |
| 3 1 | 3 2 | 14 | | 0.204104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035917 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046958 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040265 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029093
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157736 4.292214
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 -7.881825342877363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2470 %
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
||T1||/||T2|| : 7.4863
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 | | 0.763768 |
| 3 1 | 2 2 | 13 | | 0.552864 |
| 3 1 | 3 2 | 14 | | 0.265185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041272 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043697 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026480
*******************************************************************************
--------------------------
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= 0.694847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3313982942 9.0178063093
2 0.5717507169 15.5581284298
3 0.6916652924 18.8211700149
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.708163021485333
@@ 4 2 -7.467810598761631
@@ 4 3 -7.347896023305826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7890 %
Double Excitation Contribution : 9.2110 %
||T1||/||T2|| : 3.1395
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 | | 0.949531 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.112815 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132869 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121794 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.096319 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.136440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190567
Printed all double excitations greater than 0.060699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3594 %
Double Excitation Contribution : 98.6406 %
||T1||/||T2|| : 0.1174
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 | | -0.032797 |
| 4 1 | 3 2 | 7 | | -0.110874 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.390216 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374642 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.284680 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374642 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.303157 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.244779 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.284680 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.244779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9056
Printed all single excitations greater than 0.023319
Printed all double excitations greater than 0.198636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7253 %
Double Excitation Contribution : 96.2747 %
||T1||/||T2|| : 0.1967
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 | | -0.061155 |
| 4 1 | 3 2 | 7 | | -0.181106 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.518557 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.506476 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.295645 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.295650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8584
Printed all single excitations greater than 0.038602
Printed all double excitations greater than 0.196239
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= 0.691665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331398 9.017809
2 0.571753 15.558202
3 0.691668 18.821241
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.347893413258483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7890 %
Double Excitation Contribution : 9.2110 %
||T1||/||T2|| : 3.1395
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 | | 0.949531 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.112815 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132869 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121794 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.096319 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.136440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190567
Printed all double excitations greater than 0.060699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3594 %
Double Excitation Contribution : 98.6406 %
||T1||/||T2|| : 0.1174
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 | | -0.032797 |
| 4 1 | 3 2 | 7 | | -0.110875 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.390215 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374642 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.284680 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374641 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.303157 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.244779 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.284679 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.244779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9056
Printed all single excitations greater than 0.023319
Printed all double excitations greater than 0.198636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7253 %
Double Excitation Contribution : 96.2747 %
||T1||/||T2|| : 0.1967
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 | | -0.061155 |
| 4 1 | 3 2 | 7 | | -0.181106 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.518558 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.506475 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.295645 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.295649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8584
Printed all single excitations greater than 0.038602
Printed all double excitations greater than 0.196239
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= 0.571753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331401 9.017890
2 0.571852 15.560888
Converged root to diff. -0.000099 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.467709170436817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7891 %
Double Excitation Contribution : 9.2109 %
||T1||/||T2|| : 3.1395
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 | | 0.949532 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.112817 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132871 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121796 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.096320 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.136441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190567
Printed all double excitations greater than 0.060699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3598 %
Double Excitation Contribution : 98.6402 %
||T1||/||T2|| : 0.1174
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 | | -0.032783 |
| 4 1 | 3 2 | 7 | | -0.110897 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.390197 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374621 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.284707 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374621 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.303145 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.244787 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.284707 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.244787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9056
Printed all single excitations greater than 0.023322
Printed all double excitations greater than 0.198636
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331407 9.018053
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 -7.708153943275081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7956 %
Double Excitation Contribution : 9.2044 %
||T1||/||T2|| : 3.1408
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 | | 0.949567 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.112741 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132807 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121749 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.096289 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.136418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190573
Printed all double excitations greater than 0.060677
*******************************************************************************
--------------------------
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= 0.677082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3312657477 9.0141995351
2 0.5641830007 15.3522003980
3 0.6737902594 18.3347656252
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.708295568000732
@@ 4 2 -7.475378314912658
@@ 4 3 -7.365771056268152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7976 %
Double Excitation Contribution (+/-): 0.0039 % / 2.1985 %
||T1||/||T2|| : 6.6637
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 | | 0.985107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.057491 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067984 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.061414 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049456 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0077 % / 99.9923 %
||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 | -0.392359 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.379105 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.296878 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.379105 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.316801 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.262018 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.296878 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.262018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
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 : 18.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5739 %
Double Excitation Contribution (+/-): 0.0047 % / 99.4214 %
||T1||/||T2|| : 0.0760
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 | | -0.017306 |
| 4 1 | 2 2 | 6 | | 0.053106 |
| 4 1 | 3 2 | 7 | | 0.051161 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.520067 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.355662 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.237185 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.520067 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.355662 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.237185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.015151
Printed all double excitations greater than 0.199425
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= 0.673790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331266 9.014197
2 0.564186 15.352279
3 0.673793 18.334841
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.365768279870293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7976 %
Double Excitation Contribution (+/-): 0.0039 % / 2.1985 %
||T1||/||T2|| : 6.6637
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 | | 0.985107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.057491 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067984 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.061414 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049456 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0077 % / 99.9923 %
||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 | -0.392359 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.379105 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.296878 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.379105 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.316801 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.262018 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.296878 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.262018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
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 : 18.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5739 %
Double Excitation Contribution (+/-): 0.0047 % / 99.4214 %
||T1||/||T2|| : 0.0760
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 | | -0.017306 |
| 4 1 | 2 2 | 6 | | 0.053106 |
| 4 1 | 3 2 | 7 | | 0.051161 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.520067 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.355662 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.237185 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.520067 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.355662 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.237185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.015151
Printed all double excitations greater than 0.199425
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= 0.564186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331263 9.014123
2 0.564279 15.354809
Converged root to diff. -0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.475282439135825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7976 %
Double Excitation Contribution (+/-): 0.0039 % / 2.1985 %
||T1||/||T2|| : 6.6637
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 | | 0.985107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.057491 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067984 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.061414 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049456 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0078 % / 99.9922 %
||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 | -0.392343 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.379086 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.296905 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.379086 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.316792 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.262031 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.296905 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.262031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
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= 0.331263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331258 9.013977
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.708303729742617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7976 %
Double Excitation Contribution (+/-): 0.0039 % / 2.1985 %
||T1||/||T2|| : 6.6637
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 | | 0.985107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.057491 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067984 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.061414 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049456 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029681
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9861117395
Total MP2 energy: -8.0288140152
Total CC2 energy: -8.0289501644
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1439511 | 3.91711 | 31593.604 | 95.91 |
| ^1A1 | 2 | 0.2415803 | 6.57374 | 53020.757 | 96.45 |
| ^1A1 | 3 | 0.2599085 | 7.07247 | 57043.314 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1252894 | 3.40930 | 27497.848 | 99.48 |
| ^3A1 | 2 | 0.2166052 | 5.89413 | 47539.350 | 99.32 |
| ^3A1 | 3 | 0.2575552 | 7.00843 | 56526.842 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1801447 | 4.90199 | 39537.185 | 95.32 |
| ^1B1 | 2 | 0.2652436 | 7.21765 | 58214.244 | 95.57 |
| ^1B1 | 3 | 0.3441077 | 9.36365 | 75522.921 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1633845 | 4.44592 | 35858.763 | 99.40 |
| ^3B1 | 2 | 0.2581268 | 7.02399 | 56652.287 | 99.00 |
| ^3B1 | 3 | 0.3206665 | 8.72578 | 70378.155 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1801447 | 4.90199 | 39537.185 | 95.32 |
| ^1B2 | 2 | 0.2652436 | 7.21765 | 58214.244 | 95.57 |
| ^1B2 | 3 | 0.3441077 | 9.36365 | 75522.921 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1633845 | 4.44592 | 35858.763 | 99.40 |
| ^3B2 | 2 | 0.2581268 | 7.02399 | 56652.287 | 99.00 |
| ^3B2 | 3 | 0.3206665 | 8.72578 | 70378.155 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3390603 | 9.22630 | 74415.130 | 95.42 |
| ^1A2 | 2 | 0.6789600 | 18.47544 | 149014.486 | 0.07 |
| ^1A2 | 3 | 0.7648643 | 20.81302 | 167868.309 | 10.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3397680 | 9.24556 | 74570.452 | 99.19 |
| ^3A2 | 2 | 0.6787031 | 18.46845 | 148958.121 | 0.00 |
| ^3A2 | 3 | 0.7661852 | 20.84896 | 168158.210 | 7.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8849991136
2 ^1A1 -7.7873698176
3 ^1A1 -7.7690416975
1 ^3A1 -7.9036607509
2 ^3A1 -7.8123449479
3 ^3A1 -7.7713949206
1 ^1B1 -7.8488054909
2 ^1B1 -7.7637065499
3 ^1B1 -7.6848424152
1 ^3B1 -7.8655656191
2 ^3B1 -7.7708233493
3 ^3B1 -7.7082836908
1 ^1B2 -7.8488054909
2 ^1B2 -7.7637065499
3 ^1B2 -7.6848424152
1 ^3B2 -7.8655656191
2 ^3B2 -7.7708233493
3 ^3B2 -7.7082836908
1 ^1A2 -7.6898898812
2 ^1A2 -7.3499902015
3 ^1A2 -7.2640858627
1 ^3A2 -7.6891821797
2 ^3A2 -7.3502470192
3 ^3A2 -7.2627649760
Total SCF energy: -7.9861117395
Total RSTAR energy: -8.0289501644
Total CCSD energy: -8.0394728247
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1354289 | 3.68521 | 29723.208 | 90.92 |
| ^1A1 | 2 | 0.2339267 | 6.36547 | 51340.983 | 91.94 |
| ^1A1 | 3 | 0.2542066 | 6.91731 | 55791.905 | 91.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1221218 | 3.32310 | 26802.640 | 98.71 |
| ^3A1 | 2 | 0.2135381 | 5.81067 | 46866.192 | 98.45 |
| ^3A1 | 3 | 0.2520805 | 6.85946 | 55325.272 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1718665 | 4.67673 | 37720.340 | 90.53 |
| ^1B1 | 2 | 0.2587859 | 7.04192 | 56796.931 | 91.31 |
| ^1B1 | 3 | 0.3352832 | 9.12352 | 73586.150 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1577914 | 4.29372 | 34631.218 | 98.27 |
| ^3B1 | 2 | 0.2528741 | 6.88105 | 55499.441 | 97.91 |
| ^3B1 | 3 | 0.3146641 | 8.56245 | 69060.789 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1718665 | 4.67673 | 37720.340 | 90.53 |
| ^1B2 | 2 | 0.2587859 | 7.04192 | 56796.931 | 91.31 |
| ^1B2 | 3 | 0.3352832 | 9.12352 | 73586.150 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1577914 | 4.29372 | 34631.218 | 98.27 |
| ^3B2 | 2 | 0.2528741 | 6.88105 | 55499.441 | 97.91 |
| ^3B2 | 3 | 0.3146641 | 8.56245 | 69060.789 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3314499 | 9.01921 | 72744.847 | 90.89 |
| ^1A2 | 2 | 0.5750751 | 15.64859 | 126214.403 | 1.41 |
| ^1A2 | 3 | 0.6948475 | 18.90776 | 152501.398 | 4.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3312832 | 9.01468 | 72708.265 | 97.82 |
| ^3A2 | 2 | 0.5676068 | 15.44537 | 124575.281 | 0.00 |
| ^3A2 | 3 | 0.6770825 | 18.42435 | 148602.427 | 0.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9040439214
2 ^1A1 -7.8055460922
3 ^1A1 -7.7852662000
1 ^3A1 -7.9173510100
2 ^3A1 -7.8259347406
3 ^3A1 -7.7873923370
1 ^1B1 -7.8676063079
2 ^1B1 -7.7806869656
3 ^1B1 -7.7041896508
1 ^3B1 -7.8816813854
2 ^3B1 -7.7865987610
3 ^3B1 -7.7248087141
1 ^1B2 -7.8676063079
2 ^1B2 -7.7806869656
3 ^1B2 -7.7041896508
1 ^3B2 -7.8816813854
2 ^3B2 -7.7865987610
3 ^3B2 -7.7248087141
1 ^1A2 -7.7080229130
2 ^1A2 -7.4643976845
3 ^1A2 -7.3446253247
1 ^3A2 -7.7081895890
2 ^3A2 -7.4718660733
3 ^3A2 -7.3623903394
Total SCF energy: -7.9861117395
Total RSTAR energy: -8.0394728247
Total CC3 energy: -8.0395613157
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1351804 | 3.67844 | 29668.660 | 90.77 |
| ^1A1 | 2 | 0.2339147 | 6.36514 | 51338.350 | 91.88 |
| ^1A1 | 3 | 0.2541084 | 6.91464 | 55770.351 | 91.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1220885 | 3.32220 | 26795.332 | 98.69 |
| ^3A1 | 2 | 0.2135596 | 5.81125 | 46870.914 | 98.44 |
| ^3A1 | 3 | 0.2520295 | 6.85807 | 55314.086 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1717489 | 4.67353 | 37694.534 | 90.42 |
| ^1B1 | 2 | 0.2587044 | 7.03971 | 56779.057 | 91.21 |
| ^1B1 | 3 | 0.3352561 | 9.12278 | 73580.214 | 91.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1577360 | 4.29221 | 34619.044 | 98.25 |
| ^3B1 | 2 | 0.2528353 | 6.88000 | 55490.937 | 97.88 |
| ^3B1 | 3 | 0.3146412 | 8.56182 | 69055.765 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1717489 | 4.67353 | 37694.534 | 90.42 |
| ^1B2 | 2 | 0.2587044 | 7.03971 | 56779.057 | 91.21 |
| ^1B2 | 3 | 0.3352561 | 9.12278 | 73580.214 | 91.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1577360 | 4.29221 | 34619.044 | 98.25 |
| ^3B2 | 2 | 0.2528353 | 6.88000 | 55490.937 | 97.88 |
| ^3B2 | 3 | 0.3146412 | 8.56182 | 69055.765 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3314074 | 9.01805 | 72735.510 | 90.80 |
| ^1A2 | 2 | 0.5718521 | 15.56089 | 125507.038 | 1.36 |
| ^1A2 | 3 | 0.6916679 | 18.82124 | 151803.557 | 3.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3312576 | 9.01398 | 72702.636 | 97.80 |
| ^3A2 | 2 | 0.5642789 | 15.35481 | 123844.897 | 0.00 |
| ^3A2 | 3 | 0.6737930 | 18.33484 | 147880.477 | 0.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9043809552
2 ^1A1 -7.8056465798
3 ^1A1 -7.7854528970
1 ^3A1 -7.9174728002
2 ^3A1 -7.8260017169
3 ^3A1 -7.7875317928
1 ^1B1 -7.8678123787
2 ^1B1 -7.7808568962
3 ^1B1 -7.7043051918
1 ^3B1 -7.8818253429
2 ^3B1 -7.7867259991
3 ^3B1 -7.7249200971
1 ^1B2 -7.8678123787
2 ^1B2 -7.7808568962
3 ^1B2 -7.7043051918
1 ^3B2 -7.8818253429
2 ^3B2 -7.7867259991
3 ^3B2 -7.7249200971
1 ^1A2 -7.7081539433
2 ^1A2 -7.4677091704
3 ^1A2 -7.3478934133
1 ^3A2 -7.7083037297
2 ^3A2 -7.4752824391
3 ^3A2 -7.3657682799
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 614.587 104.155
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 15 seconds
Total wall time used in DALTON: 1 minute 44 seconds
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare065.cluster
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