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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 17:26:08 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.300
*******************************************************************
*********** 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 -0.41449314 Isotope 1
1 : 0.00000000 0.00000000 2.88550686 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 -0.4144931411
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.8855068589
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.687345 0.000000 1.000000 0.000000
IC 2.687345 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 188058.84 MHz ( 6.272968 cm-1)
@ Nuclear repulsion energy : 0.909090909091 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 1.64202744 4.17361717 13.92168836
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 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.07 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.481103 -0.577372 -0.171678 -0.073847
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 17:26:09 2019
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.92932558126 7.42D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.965293
@ MULPOP Li 0.66; H -0.66;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98058247778 1.60D-01 -5.13D-02 2 0 0 0
Virial theorem: -V/T = 1.999289
@ MULPOP Li 0.47; H -0.47;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98460884438 2.44D-02 -4.03D-03 2 0 0 0
Virial theorem: -V/T = 2.005731
@ MULPOP Li 0.37; H -0.37;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98475782999 4.00D-03 -1.49D-04 2 0 0 0
Virial theorem: -V/T = 2.006265
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 5 -7.98476542816 9.70D-04 -7.60D-06 2 0 0 0
Virial theorem: -V/T = 2.006190
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.98476604787 2.45D-04 -6.20D-07 2 0 0 0
Virial theorem: -V/T = 2.006173
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.98476608457 3.08D-05 -3.67D-08 2 0 0 0
Virial theorem: -V/T = 2.006167
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.98476608503 1.87D-06 -4.62D-10 2 0 0 0
Virial theorem: -V/T = 2.006167
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.98476608503 2.99D-07 -1.05D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.984766085035 2.99D-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 -2.45922714 -0.29302602 -0.00392004 0.07347517 0.10182036
0.18312040 0.22605342 0.30935838 0.37639583 0.40904815
0.55561035 0.71620147 0.77338968 0.81016033 0.91422911
1.03438683 1.36517136 1.56982669 2.46601634 3.66873324
3.79262413 4.60803532
2 B1 0.03315534 0.11911253 0.23151877 0.36557413 0.71709863
0.74885511 0.75188542 0.93641682 1.27836761 3.75381527
4.31879256
3 B2 0.03315534 0.11911253 0.23151877 0.36557413 0.71709863
0.74885511 0.75188542 0.93641682 1.27836761 3.75381527
4.31879256
4 A2 0.22605342 0.71620147 0.77338968 3.66873324
E(LUMO) : -0.00392004 au (symmetry 1)
- E(HOMO) : -0.29302602 au (symmetry 1)
------------------------------------------
gap : 0.28910598 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.192 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.984766085035
@ Nuclear repulsion: 0.909090909091
@ Electronic energy: -8.893856994126
@ Final gradient norm: 0.000000298728
Date and time (Linux) : Wed Oct 9 17:26:09 2019
Host name : nazare072.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 0.9983 -0.0060 0.0240 0.0006 -0.0746 -0.0400 0.0000
2 Li :s -0.0057 0.5970 -0.2656 0.2384 -1.0280 -0.6077 0.0000
3 Li :s -0.0014 -0.0724 0.3818 -0.0362 -1.2472 -0.6052 -0.0000
4 Li :s 0.0043 -0.1899 -0.9477 0.1877 3.1202 0.9131 -0.0000
5 Li :pz -0.0754 0.5483 0.3717 -0.1055 0.3435 0.1905 0.0000
6 Li :pz 0.0358 -0.1996 -0.0570 -1.0708 0.3539 -1.3674 0.0000
7 Li :pz 0.0297 -0.1885 0.3347 1.4578 -0.2308 0.4568 -0.0000
8 Li :dxx 0.0012 -0.0095 -0.0207 -0.0131 0.0759 0.0673 0.1172
9 Li :dyy 0.0012 -0.0095 -0.0207 -0.0131 0.0759 0.0673 -0.1172
10 Li :dzz -0.0035 0.0110 -0.0162 0.0302 0.0947 -0.0339 -0.0000
11 Li :dxx -0.0003 -0.0123 0.0627 0.0479 -0.2564 -0.3208 -0.5793
12 Li :dyy -0.0003 -0.0123 0.0627 0.0479 -0.2564 -0.3208 0.5793
13 Li :dzz -0.0004 -0.0009 0.0208 -0.0638 -0.3460 0.3100 0.0000
14 Li :fxxz 0.0025 -0.0042 0.0025 0.0367 -0.0025 0.0518 0.0238
15 Li :fyyz 0.0025 -0.0042 0.0025 0.0367 -0.0025 0.0518 -0.0238
16 Li :fzzz 0.0007 0.0008 0.0016 0.0389 0.0005 0.0455 -0.0000
17 H :s -0.0032 0.6936 0.1198 -0.2210 -0.1162 0.3335 0.0000
18 H :s 0.0140 -0.0642 -0.0055 0.0582 0.1196 -0.2864 0.0000
19 H :s 0.0045 0.0647 0.0341 -0.0373 -0.2170 0.4722 -0.0000
21 H :pz -0.0060 -0.0097 -0.0004 0.0315 0.0353 -0.0162 0.0000
24 H :dzz -0.0001 0.0010 0.0001 -0.0038 -0.0073 0.0153 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0155 0.1162 -0.1351 0.0418 0.0000
2 Li :s 0.2792 0.0863 0.3992 -0.2851 0.0000
3 Li :s 1.4605 1.7442 0.2572 0.9119 -0.0000
4 Li :s 0.2902 -1.0527 1.6705 0.1220 -0.0000
5 Li :pz -1.6314 2.8681 1.6729 -0.6943 0.0000
6 Li :pz 4.7442 -0.5718 -1.0069 1.6934 0.0000
7 Li :pz -0.1759 -0.8797 -0.3249 0.1900 -0.0000
8 Li :dxx 0.0881 -0.0962 0.2152 -0.2807 0.6249
9 Li :dyy 0.0881 -0.0962 0.2152 -0.2807 -0.6249
10 Li :dzz -0.0944 -0.2969 0.2720 0.3877 -0.0000
11 Li :dxx -0.4172 0.1399 -0.6763 0.2310 -0.4042
12 Li :dyy -0.4172 0.1399 -0.6763 0.2310 0.4042
13 Li :dzz 1.1575 1.4200 -0.3124 0.1619 0.0000
14 Li :fxxz -0.1112 0.1298 0.0820 -0.0437 -0.2604
15 Li :fyyz -0.1112 0.1298 0.0820 -0.0437 0.2604
16 Li :fzzz -0.0962 0.1370 0.1164 0.0012 -0.0000
17 H :s -0.3622 -0.3383 -0.1327 -0.0360 -0.0000
18 H :s 0.4633 0.5086 0.4526 1.4855 0.0000
19 H :s -3.6922 -3.5373 -1.7490 -2.8621 -0.0000
20 H :pz -0.0033 -0.0117 -0.0242 -0.0258 -0.0000
21 H :pz 0.0066 0.0081 0.1121 0.2145 0.0000
22 H :dxx -0.0149 -0.0244 -0.0240 -0.0599 0.0018
23 H :dyy -0.0149 -0.0244 -0.0240 -0.0599 -0.0018
24 H :dzz -0.0149 -0.0142 -0.0237 -0.0703 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3698 0.3645 0.3522 -3.6721 -0.2778 0.0000 0.1450
2 Li :px -0.4214 1.5507 -0.0016 4.1070 0.2798 0.0000 -0.1615
3 Li :px 0.9545 -1.3088 -0.2053 0.6356 0.0684 -0.0000 -0.0325
4 Li :dxz 0.0184 0.0052 -0.2239 0.1177 -1.1301 -0.0000 0.8216
5 Li :dxz -0.1027 -0.1810 1.1348 -0.0207 0.7744 0.0000 -0.5363
6 Li :fxxx 0.0147 -0.0542 0.0046 -0.1935 -0.1128 -0.2041 -0.1107
7 Li :fxyy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 0.6124 -0.1107
8 Li :fxzz 0.0151 -0.0517 -0.0256 -0.2021 0.4011 -0.0000 0.4606
9 H :px -0.0001 0.0012 0.0106 0.0002 0.0097 0.0000 -0.0044
10 H :px 0.0088 0.0123 -0.0119 -0.0034 -0.0946 -0.0000 0.1501
11 H :dxz 0.0005 -0.0011 -0.0053 -0.0009 0.0111 0.0000 0.0278
Orbital 8 9 10
1 Li :px -5.8759 -0.0707 -0.3380
2 Li :px 1.5875 0.0875 0.2807
3 Li :px 2.6798 0.0158 0.0994
4 Li :dxz -0.0080 -0.6117 -0.2773
5 Li :dxz 0.0119 -0.1062 0.1430
6 Li :fxxx 0.4340 0.0542 0.0117
7 Li :fxyy 0.4340 0.0542 0.0117
8 Li :fxzz 0.4281 -0.5656 -0.1126
9 H :px 0.0005 -0.1232 0.3484
10 H :px 0.0083 1.5034 -0.0190
11 H :dxz 0.0078 0.0002 -0.9842
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3698 0.3645 0.3522 -3.6721 -0.2778 -0.0000 0.1450
2 Li :py -0.4214 1.5507 -0.0016 4.1070 0.2798 0.0000 -0.1615
3 Li :py 0.9545 -1.3088 -0.2053 0.6356 0.0684 0.0000 -0.0325
4 Li :dyz 0.0184 0.0052 -0.2239 0.1177 -1.1301 0.0000 0.8216
5 Li :dyz -0.1027 -0.1810 1.1348 -0.0207 0.7744 0.0000 -0.5363
6 Li :fxxy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 0.6124 -0.1107
7 Li :fyyy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 -0.2041 -0.1107
8 Li :fyzz 0.0151 -0.0517 -0.0256 -0.2021 0.4011 0.0000 0.4606
9 H :py -0.0001 0.0012 0.0106 0.0002 0.0097 0.0000 -0.0044
10 H :py 0.0088 0.0123 -0.0119 -0.0034 -0.0946 -0.0000 0.1501
11 H :dyz 0.0005 -0.0011 -0.0053 -0.0009 0.0111 0.0000 0.0278
Orbital 8 9 10
1 Li :py -5.8759 -0.0707 -0.3380
2 Li :py 1.5875 0.0875 0.2807
3 Li :py 2.6798 0.0158 0.0994
4 Li :dyz -0.0080 -0.6117 -0.2773
5 Li :dyz 0.0119 -0.1062 0.1430
6 Li :fxxy 0.4340 0.0542 0.0117
7 Li :fyyy 0.4340 0.0542 0.0117
8 Li :fyzz 0.4281 -0.5656 -0.1126
9 H :py 0.0005 -0.1232 0.3484
10 H :py 0.0083 1.5034 -0.0190
11 H :dyz 0.0078 0.0002 -0.9842
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2344 -1.2497 -0.7500 -0.0546
2 Li :dxy 1.1586 0.8084 0.4287 -0.0034
3 Li :fxyz -0.0477 0.5209 -0.8527 -0.1307
4 H :dxy 0.0003 -0.0035 0.0014 1.0104
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 17:26:09 2019
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4592
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -8.0121803698507126
Iter. 1: Coupled cluster CC2 energy : -8.0121762914430334
Iter. 2: Coupled cluster CC2 energy : -8.0123035703724970
Iter. 3: Coupled cluster CC2 energy : -8.0123124188051023
Iter. 4: Coupled cluster CC2 energy : -8.0123101964085635
Iter. 5: Coupled cluster CC2 energy : -8.0123110706534639
Iter. 6: Coupled cluster CC2 energy : -8.0123111838682917
Iter. 7: Coupled cluster CC2 energy : -8.0123111549188231
Iter. 8: Coupled cluster CC2 energy : -8.0123111550760395
CC2 energy converged to within 0.10D-07 is -8.012311155076
Final 2-norm of the CC vector function: 2.08419863D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9847660850
Total MP2 energy: -8.0121803699
Total CC2 energy: -8.0123111551
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1343508042 3.6558713512
2 0.2344238788 6.3789982349
3 0.2496460580 6.7932148002
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.877960350907378
@@ 1 2 -7.777887276243776
@@ 1 3 -7.762665097094976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5383 %
Double Excitation Contribution : 4.4617 %
||T1||/||T2|| : 4.6274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.919294 |
| 1 1 | 2 1 | 2 | | -0.207885 |
| 1 1 | 3 1 | 3 | | 0.236565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100459 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.117818 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.079706 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.076073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195487
Printed all double excitations greater than 0.042245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3722 %
Double Excitation Contribution : 3.6278 %
||T1||/||T2|| : 5.1542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.830378 |
| 1 1 | 3 1 | 3 | | 0.513972 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.057337 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.087694 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.085252 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050020 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.038989 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059969 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.041159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5897 %
Double Excitation Contribution : 4.4103 %
||T1||/||T2|| : 4.6555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.321232 |
| 1 1 | 2 1 | 2 | | -0.457865 |
| 1 1 | 3 1 | 3 | | 0.785984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.105779 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.054023 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.077016 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.049170 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068524 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.070783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.042002
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1139080087 3.0995945888
2 0.2080160849 5.6604056068
3 0.2442168900 6.6454796253
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.898403146394484
@@ 1 2 -7.804295070224229
@@ 1 3 -7.768094265042459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4803 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5197 %
||T1||/||T2|| : 13.8348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.868108 |
| 1 1 | 2 1 | 2 | | -0.363208 |
| 1 1 | 4 1 | 4 | | 0.250884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029860 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.015829 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031923 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.017329 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2921 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7079 %
||T1||/||T2|| : 11.8430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.296327 |
| 1 1 | 2 1 | 2 | | 0.743366 |
| 1 1 | 3 1 | 3 | | 0.513018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049810 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024062 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.022741 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029875 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.020207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0559 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9441 %
||T1||/||T2|| : 10.2430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.374754 |
| 1 1 | 2 1 | 2 | | -0.238560 |
| 1 1 | 3 1 | 3 | | 0.717121 |
| 1 1 | 4 1 | 4 | | 0.470614 |
| 1 1 | 8 1 | 8 | | -0.202665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043827 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025265 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035156 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.019722 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039596 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032411 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019433
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1703710271 4.6360314767
2 0.2550366915 6.9399014006
3 0.3344132975 9.0998487244
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.841940127973039
@@ 2 2 -7.757274463556172
@@ 2 3 -7.677897857530918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9448 %
Double Excitation Contribution : 5.0552 %
||T1||/||T2|| : 4.3338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.847540 |
| 2 1 | 2 1 | 2 | | 0.454952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096478 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097795 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081813 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075666 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.055505 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.046404 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.055356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2927 %
Double Excitation Contribution : 4.7073 %
||T1||/||T2|| : 4.4993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.475356 |
| 2 1 | 2 1 | 2 | | 0.830673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050553 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064202 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087061 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.089748 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080769 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195236
Printed all double excitations greater than 0.043393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9363 %
Double Excitation Contribution : 4.0637 %
||T1||/||T2|| : 4.8588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.965812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040439 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.041276 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.072212 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.086578 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.074342 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.057696 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.080840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195894
Printed all double excitations greater than 0.040317
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1561616614 4.2493749663
2 0.2495049900 6.7893761452
3 0.3095126081 8.4222664968
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.856149493709584
@@ 2 2 -7.762806165074859
@@ 2 3 -7.702798546976235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3482 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6518 %
||T1||/||T2|| : 12.3457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.795402 |
| 2 1 | 2 1 | 2 | | 0.518173 |
| 2 1 | 3 1 | 3 | | 0.275176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031442 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036480 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027671 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.017489 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032510 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016375 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9641 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0359 %
||T1||/||T2|| : 9.7744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.584261 |
| 2 1 | 2 1 | 2 | | 0.751126 |
| 2 1 | 3 1 | 3 | | 0.221587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033832 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039344 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026965 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028566 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.033894 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037053 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.026746 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.029837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2165 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7835 %
||T1||/||T2|| : 11.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.334606 |
| 2 1 | 3 1 | 3 | | 0.920443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.018384 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022221 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020192 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018404 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.038086 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.038021 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029477 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.032936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017703
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1703710271 4.6360314767
2 0.2550366915 6.9399014006
3 0.3344132975 9.0998487244
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.841940127973041
@@ 3 2 -7.757274463556172
@@ 3 3 -7.677897857530918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9448 %
Double Excitation Contribution : 5.0552 %
||T1||/||T2|| : 4.3338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.847540 |
| 3 1 | 2 1 | 2 | | 0.454952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096478 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097795 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081813 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075666 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.055505 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.046404 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.055356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2927 %
Double Excitation Contribution : 4.7073 %
||T1||/||T2|| : 4.4993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.475356 |
| 3 1 | 2 1 | 2 | | 0.830673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050553 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064202 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087061 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.089748 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080769 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195236
Printed all double excitations greater than 0.043393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9363 %
Double Excitation Contribution : 4.0637 %
||T1||/||T2|| : 4.8588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.965812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040439 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.041276 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.072212 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.086578 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.074342 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.057696 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.080840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195894
Printed all double excitations greater than 0.040317
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1561616614 4.2493749663
2 0.2495049900 6.7893761452
3 0.3095126081 8.4222664968
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.856149493709584
@@ 3 2 -7.762806165074861
@@ 3 3 -7.702798546976235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3482 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6518 %
||T1||/||T2|| : 12.3457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.795402 |
| 3 1 | 2 1 | 2 | | 0.518173 |
| 3 1 | 3 1 | 3 | | 0.275176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031442 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036480 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027671 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.017489 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032510 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016375 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9641 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0359 %
||T1||/||T2|| : 9.7744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.584261 |
| 3 1 | 2 1 | 2 | | 0.751126 |
| 3 1 | 3 1 | 3 | | 0.221587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033832 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039344 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026965 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028566 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.033894 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037053 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.026746 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.029837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2165 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7835 %
||T1||/||T2|| : 11.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.334606 |
| 3 1 | 3 1 | 3 | | 0.920443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.018384 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022221 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020192 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018404 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.038086 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.038021 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029477 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.032936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017703
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3290835374 8.9548185727
2 0.6526721486 17.7601125994
3 0.7377495041 20.0751852057
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.683227617701184
@@ 4 2 -7.359639006449374
@@ 4 3 -7.274561651016398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1187 %
Double Excitation Contribution : 4.8813 %
||T1||/||T2|| : 4.4144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.972557 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.099195 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.101635 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.094405 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.082775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0882 %
Double Excitation Contribution : 99.9118 %
||T1||/||T2|| : 0.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.029527 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005941
Printed all double excitations greater than 0.199912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1222 %
Double Excitation Contribution : 96.8778 %
||T1||/||T2|| : 0.1795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.048553 |
| 4 1 | 2 1 | 2 | | 0.130902 |
| 4 1 | 3 1 | 3 | | 0.108298 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.694688 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.694679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.035339
Printed all double excitations greater than 0.196853
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3301046524 8.9826045259
2 0.6523627236 17.7516927149
3 0.7381138704 20.0851001182
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.682206502679710
@@ 4 2 -7.359948431522974
@@ 4 3 -7.274197284673381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1439 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8561 %
||T1||/||T2|| : 10.7615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.992308 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.042346 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.046180 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.038431 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.022464 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.041788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8377 %
Double Excitation Contribution (+/-): 0.0000 % / 98.1623 %
||T1||/||T2|| : 0.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.112520 |
| 4 1 | 3 1 | 3 | | -0.075544 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.700488 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.700567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.027112
Printed all double excitations greater than 0.198154
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0123111550760395
Iter. 1: Coupled cluster CCSD energy : -8.0177774667791475
Iter. 2: Coupled cluster CCSD energy : -8.0206032875784885
Iter. 3: Coupled cluster CCSD energy : -8.0207137861224567
Iter. 4: Coupled cluster CCSD energy : -8.0207821237402079
Iter. 5: Coupled cluster CCSD energy : -8.0207864662920283
Iter. 6: Coupled cluster CCSD energy : -8.0207861152205950
Iter. 7: Coupled cluster CCSD energy : -8.0207873453052763
Iter. 8: Coupled cluster CCSD energy : -8.0207882986673464
Iter. 9: Coupled cluster CCSD energy : -8.0207881656880762
Iter. 10: Coupled cluster CCSD energy : -8.0207881164493813
Iter. 11: Coupled cluster CCSD energy : -8.0207881101908125
CCSD energy converged to within 0.10D-07 is -8.020788110191
Final 2-norm of the CC vector function: 7.93885761D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9847660850
Total RSTAR energy: -8.0123111551
Total CCSD energy: -8.0207881102
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1252662981 3.4086693649
2 0.2262963126 6.1578359067
3 0.2434285086 6.6240266743
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.895521812136724
@@ 1 2 -7.794491797618708
@@ 1 3 -7.777359601622616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8242 %
Double Excitation Contribution : 10.1758 %
||T1||/||T2|| : 2.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.886408 |
| 1 1 | 2 1 | 2 | | -0.214834 |
| 1 1 | 3 1 | 3 | | 0.232215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2851 %
Double Excitation Contribution : 8.7149 %
||T1||/||T2|| : 3.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.796057 |
| 1 1 | 3 1 | 3 | | 0.516468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086128 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.060996 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118469 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106086 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090896 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073573 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.115892 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.079518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.191086
Printed all double excitations greater than 0.059042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1524 %
Double Excitation Contribution : 8.8476 %
||T1||/||T2|| : 3.2098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.331811 |
| 1 1 | 2 1 | 2 | | -0.457941 |
| 1 1 | 3 1 | 3 | | 0.751656 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.114232 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068529 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.100497 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.080526 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.076495 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102700 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.064305 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.123066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.190948
Printed all double excitations greater than 0.059490
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1109701455 3.0196512645
2 0.2048976188 5.5755478299
3 0.2390260147 6.5042287235
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.909817964710966
@@ 1 2 -7.815890491352610
@@ 1 3 -7.781762095442928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
||T1||/||T2|| : 8.4943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.876357 |
| 1 1 | 2 1 | 2 | | -0.342393 |
| 1 1 | 4 1 | 4 | | 0.229600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3189 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6811 %
||T1||/||T2|| : 7.6475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.234777 |
| 1 1 | 2 1 | 2 | | 0.755657 |
| 1 1 | 3 1 | 3 | | 0.520514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065086 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036174 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028726 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026753 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030692 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049598 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029202 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7975 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2025 %
||T1||/||T2|| : 6.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.374483 |
| 1 1 | 2 1 | 2 | | -0.287115 |
| 1 1 | 3 1 | 3 | | 0.726254 |
| 1 1 | 4 1 | 4 | | 0.426726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050244 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039061 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.050042 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.036472 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056612 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052737 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030414 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029681
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1615008915 4.3946628090
2 0.2479720249 6.7476620440
3 0.3251970357 8.8490614815
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.859287218685156
@@ 2 2 -7.772816085248558
@@ 2 3 -7.695591074521619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4898 %
Double Excitation Contribution : 10.5102 %
||T1||/||T2|| : 2.9180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.811338 |
| 2 1 | 2 1 | 2 | | 0.457558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.189198
Printed all double excitations greater than 0.064839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3846 %
Double Excitation Contribution : 9.6154 %
||T1||/||T2|| : 3.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.488094 |
| 2 1 | 2 1 | 2 | | 0.792460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.190142
Printed all double excitations greater than 0.062017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3321 %
Double Excitation Contribution : 9.6679 %
||T1||/||T2|| : 3.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.933159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190086
Printed all double excitations greater than 0.062186
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1498386840 4.0773180007
2 0.2435598367 6.6276002952
3 0.3033340997 8.2541407305
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.870949426157617
@@ 2 2 -7.777228273467728
@@ 2 3 -7.717454010507877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0007 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
||T1||/||T2|| : 7.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.791521 |
| 2 1 | 2 1 | 2 | | 0.519023 |
| 2 1 | 3 1 | 3 | | 0.260960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
||T1||/||T2|| : 6.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.578673 |
| 2 1 | 2 1 | 2 | | 0.751933 |
| 2 1 | 3 1 | 3 | | 0.200690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9099 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0901 %
||T1||/||T2|| : 6.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.298672 |
| 2 1 | 3 1 | 3 | | 0.926455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028914
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1615008915 4.3946628090
2 0.2479720249 6.7476620440
3 0.3251970357 8.8490614815
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.859287218685156
@@ 3 2 -7.772816085248557
@@ 3 3 -7.695591074521619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4898 %
Double Excitation Contribution : 10.5102 %
||T1||/||T2|| : 2.9180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.811338 |
| 3 1 | 2 1 | 2 | | 0.457558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.189198
Printed all double excitations greater than 0.064839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3846 %
Double Excitation Contribution : 9.6154 %
||T1||/||T2|| : 3.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.488094 |
| 3 1 | 2 1 | 2 | | 0.792460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.190142
Printed all double excitations greater than 0.062017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3321 %
Double Excitation Contribution : 9.6679 %
||T1||/||T2|| : 3.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.933159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190086
Printed all double excitations greater than 0.062186
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1498386840 4.0773180007
2 0.2435598367 6.6276002952
3 0.3033340997 8.2541407305
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.870949426157616
@@ 3 2 -7.777228273467730
@@ 3 3 -7.717454010507876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0007 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
||T1||/||T2|| : 7.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.791521 |
| 3 1 | 2 1 | 2 | | 0.519023 |
| 3 1 | 3 1 | 3 | | 0.260960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
||T1||/||T2|| : 6.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.578673 |
| 3 1 | 2 1 | 2 | | 0.751933 |
| 3 1 | 3 1 | 3 | | 0.200690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9099 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0901 %
||T1||/||T2|| : 6.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.298672 |
| 3 1 | 3 1 | 3 | | 0.926455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028914
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3210155894 8.7352785411
2 0.5556346041 15.1195866937
3 0.6728426786 18.3089806398
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.699772520769776
@@ 4 2 -7.465153506047447
@@ 4 3 -7.347945431607960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0298 %
Double Excitation Contribution : 9.9702 %
||T1||/||T2|| : 3.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9061 %
Double Excitation Contribution : 99.0939 %
||T1||/||T2|| : 0.0956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 1 | 3 | | -0.093082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.436299 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.370507 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.308943 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.370506 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.256963 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.232191 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.308943 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.232191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.019038
Printed all double excitations greater than 0.199092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3270 %
Double Excitation Contribution : 97.6730 %
||T1||/||T2|| : 0.1544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.044106 |
| 4 1 | 3 1 | 3 | | -0.145487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.529510 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.529831 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.320711 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.320714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8888
Printed all single excitations greater than 0.030509
Printed all double excitations greater than 0.197659
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3209008633 8.7321566852
2 0.5491794471 14.9439329348
3 0.6536192779 17.7858852987
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.699887246868413
@@ 4 2 -7.471608663106490
@@ 4 3 -7.367168832264471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5617 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4383 %
||T1||/||T2|| : 6.3255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984361 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.441407 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375180 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.324083 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375180 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.267584 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.249291 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.324083 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.249291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
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 : 17.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4607 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5393 %
||T1||/||T2|| : 0.0680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.047568 |
| 4 1 | 3 1 | 3 | | -0.046835 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.522363 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.375549 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.522363 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.375549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9123
Printed all single excitations greater than 0.013575
Printed all double excitations greater than 0.199539
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0207881101908125
Iter. 1: Coupled cluster CC3 energy : -8.0207881192506463
CC3 energy converged to within 0.10D-07 is -8.020788119251
Final 2-norm of the CC vector function: 2.90392930D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9847660850
Total RSTAR energy: -8.0207881102
Total CC3 energy: -8.0207881193
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.243429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1252663206 3.4086699779
2 0.2262963136 6.1578359333
3 0.2434285145 6.6240268362
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.895521798669758
@@ 1 2 -7.794491805699412
@@ 1 3 -7.777359604731707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8242 %
Double Excitation Contribution : 10.1758 %
||T1||/||T2|| : 2.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.886408 |
| 1 1 | 2 1 | 2 | | -0.214834 |
| 1 1 | 3 1 | 3 | | 0.232215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2851 %
Double Excitation Contribution : 8.7149 %
||T1||/||T2|| : 3.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.796057 |
| 1 1 | 3 1 | 3 | | 0.516468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086128 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.060996 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118469 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106086 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090896 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073573 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.115892 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.079518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.191086
Printed all double excitations greater than 0.059042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1524 %
Double Excitation Contribution : 8.8476 %
||T1||/||T2|| : 3.2098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.331811 |
| 1 1 | 2 1 | 2 | | -0.457941 |
| 1 1 | 3 1 | 3 | | 0.751656 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.114232 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068529 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.100497 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.080526 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.076495 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102700 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.064305 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.123066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.190948
Printed all double excitations greater than 0.059490
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= 0.243429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125266 3.408670
2 0.226296 6.157836
3 0.243429 6.624027
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 -7.777359604731707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8242 %
Double Excitation Contribution : 10.1758 %
||T1||/||T2|| : 2.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.886408 |
| 1 1 | 2 1 | 2 | | -0.214834 |
| 1 1 | 3 1 | 3 | | 0.232215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2851 %
Double Excitation Contribution : 8.7149 %
||T1||/||T2|| : 3.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.796057 |
| 1 1 | 3 1 | 3 | | 0.516468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086128 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.060996 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118469 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106086 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090896 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073573 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.115892 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.079518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.191086
Printed all double excitations greater than 0.059042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1524 %
Double Excitation Contribution : 8.8476 %
||T1||/||T2|| : 3.2098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.331811 |
| 1 1 | 2 1 | 2 | | -0.457941 |
| 1 1 | 3 1 | 3 | | 0.751656 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.114232 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068529 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.100497 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.080526 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.076495 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102700 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.064305 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.123066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.190948
Printed all double excitations greater than 0.059490
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= 0.226296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125266 3.408670
2 0.226296 6.157836
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 -7.794491805699412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8242 %
Double Excitation Contribution : 10.1758 %
||T1||/||T2|| : 2.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.886408 |
| 1 1 | 2 1 | 2 | | -0.214834 |
| 1 1 | 3 1 | 3 | | 0.232215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2851 %
Double Excitation Contribution : 8.7149 %
||T1||/||T2|| : 3.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.796057 |
| 1 1 | 3 1 | 3 | | 0.516468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086128 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.060996 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118469 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106086 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090896 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073573 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.115892 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.079518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.191086
Printed all double excitations greater than 0.059042
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125266 3.408670
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.895521798669758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8242 %
Double Excitation Contribution : 10.1758 %
||T1||/||T2|| : 2.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.886408 |
| 1 1 | 2 1 | 2 | | -0.214834 |
| 1 1 | 3 1 | 3 | | 0.232215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063799
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.239026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1109701393 3.0196510954
2 0.2048976372 5.5755483302
3 0.2390260241 6.5042289792
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.909817979984650
@@ 1 2 -7.815890482027363
@@ 1 3 -7.781762095104090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
||T1||/||T2|| : 8.4943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.876357 |
| 1 1 | 2 1 | 2 | | -0.342393 |
| 1 1 | 4 1 | 4 | | 0.229600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3189 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6811 %
||T1||/||T2|| : 7.6475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.234777 |
| 1 1 | 2 1 | 2 | | 0.755657 |
| 1 1 | 3 1 | 3 | | 0.520514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065086 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036174 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028726 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026753 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030692 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049598 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029202 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7975 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2025 %
||T1||/||T2|| : 6.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.374483 |
| 1 1 | 2 1 | 2 | | -0.287115 |
| 1 1 | 3 1 | 3 | | 0.726254 |
| 1 1 | 4 1 | 4 | | 0.426726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050244 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039061 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.050042 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.036472 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056612 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052737 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030414 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029681
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= 0.239026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110970 3.019651
2 0.204898 5.575548
3 0.239026 6.504229
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 -7.781762095104090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
||T1||/||T2|| : 8.4943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.876357 |
| 1 1 | 2 1 | 2 | | -0.342393 |
| 1 1 | 4 1 | 4 | | 0.229600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3189 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6811 %
||T1||/||T2|| : 7.6475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.234777 |
| 1 1 | 2 1 | 2 | | 0.755657 |
| 1 1 | 3 1 | 3 | | 0.520514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065086 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036174 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028726 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026753 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030692 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049598 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029202 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7975 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2025 %
||T1||/||T2|| : 6.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.374483 |
| 1 1 | 2 1 | 2 | | -0.287115 |
| 1 1 | 3 1 | 3 | | 0.726254 |
| 1 1 | 4 1 | 4 | | 0.426726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050244 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039061 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.050042 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.036472 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056612 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052737 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030414 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029681
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= 0.204898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110970 3.019651
2 0.204898 5.575548
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.815890482027363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
||T1||/||T2|| : 8.4943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.876357 |
| 1 1 | 2 1 | 2 | | -0.342393 |
| 1 1 | 4 1 | 4 | | 0.229600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3189 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6811 %
||T1||/||T2|| : 7.6475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.234777 |
| 1 1 | 2 1 | 2 | | 0.755657 |
| 1 1 | 3 1 | 3 | | 0.520514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065086 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036174 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028726 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026753 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030692 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049598 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029202 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025932
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.110970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110970 3.019651
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.909817979984650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
||T1||/||T2|| : 8.4943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.876357 |
| 1 1 | 2 1 | 2 | | -0.342393 |
| 1 1 | 4 1 | 4 | | 0.229600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023384
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.325197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1615008970 4.3946629589
2 0.2479720302 6.7476621874
3 0.3251970400 8.8490615987
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.859287222236203
@@ 2 2 -7.772816089037892
@@ 2 3 -7.695591079274992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4898 %
Double Excitation Contribution : 10.5102 %
||T1||/||T2|| : 2.9180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.811338 |
| 2 1 | 2 1 | 2 | | 0.457558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.189198
Printed all double excitations greater than 0.064839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3846 %
Double Excitation Contribution : 9.6154 %
||T1||/||T2|| : 3.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.488094 |
| 2 1 | 2 1 | 2 | | 0.792460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.190142
Printed all double excitations greater than 0.062017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3321 %
Double Excitation Contribution : 9.6679 %
||T1||/||T2|| : 3.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.933159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190086
Printed all double excitations greater than 0.062186
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= 0.325197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161501 4.394663
2 0.247972 6.747662
3 0.325197 8.849062
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 -7.695591079274992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4898 %
Double Excitation Contribution : 10.5102 %
||T1||/||T2|| : 2.9180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.811338 |
| 2 1 | 2 1 | 2 | | 0.457558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.189198
Printed all double excitations greater than 0.064839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3846 %
Double Excitation Contribution : 9.6154 %
||T1||/||T2|| : 3.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.488094 |
| 2 1 | 2 1 | 2 | | 0.792460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.190142
Printed all double excitations greater than 0.062017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3321 %
Double Excitation Contribution : 9.6679 %
||T1||/||T2|| : 3.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.933159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190086
Printed all double excitations greater than 0.062186
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= 0.247972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161501 4.394663
2 0.247972 6.747662
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.772816089037893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4898 %
Double Excitation Contribution : 10.5102 %
||T1||/||T2|| : 2.9180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.811338 |
| 2 1 | 2 1 | 2 | | 0.457558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.189198
Printed all double excitations greater than 0.064839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3846 %
Double Excitation Contribution : 9.6154 %
||T1||/||T2|| : 3.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.488094 |
| 2 1 | 2 1 | 2 | | 0.792460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.190142
Printed all double excitations greater than 0.062017
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161501 4.394663
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.859287222236202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4898 %
Double Excitation Contribution : 10.5102 %
||T1||/||T2|| : 2.9180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.811338 |
| 2 1 | 2 1 | 2 | | 0.457558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.189198
Printed all double excitations greater than 0.064839
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.303334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1498386938 4.0773182654
2 0.2435598464 6.6276005584
3 0.3033341121 8.2541410672
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.870949425490958
@@ 2 2 -7.777228272855244
@@ 2 3 -7.717454007191918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0007 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
||T1||/||T2|| : 7.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.791521 |
| 2 1 | 2 1 | 2 | | 0.519023 |
| 2 1 | 3 1 | 3 | | 0.260960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
||T1||/||T2|| : 6.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.578673 |
| 2 1 | 2 1 | 2 | | 0.751933 |
| 2 1 | 3 1 | 3 | | 0.200690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9099 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0901 %
||T1||/||T2|| : 6.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.298672 |
| 2 1 | 3 1 | 3 | | 0.926455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028914
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= 0.303334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149839 4.077318
2 0.243560 6.627601
3 0.303334 8.254141
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 -7.717454007191917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0007 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
||T1||/||T2|| : 7.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.791521 |
| 2 1 | 2 1 | 2 | | 0.519023 |
| 2 1 | 3 1 | 3 | | 0.260960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
||T1||/||T2|| : 6.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.578673 |
| 2 1 | 2 1 | 2 | | 0.751933 |
| 2 1 | 3 1 | 3 | | 0.200690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9099 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0901 %
||T1||/||T2|| : 6.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.298672 |
| 2 1 | 3 1 | 3 | | 0.926455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028914
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= 0.243560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149839 4.077318
2 0.243560 6.627601
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.777228272855244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0007 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
||T1||/||T2|| : 7.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.791521 |
| 2 1 | 2 1 | 2 | | 0.519023 |
| 2 1 | 3 1 | 3 | | 0.260960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
||T1||/||T2|| : 6.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.578673 |
| 2 1 | 2 1 | 2 | | 0.751933 |
| 2 1 | 3 1 | 3 | | 0.200690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030511
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149839 4.077318
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.870949425490958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0007 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
||T1||/||T2|| : 7.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.791521 |
| 2 1 | 2 1 | 2 | | 0.519023 |
| 2 1 | 3 1 | 3 | | 0.260960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028280
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.325197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1615008970 4.3946629589
2 0.2479720302 6.7476621874
3 0.3251970400 8.8490615987
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.859287222236203
@@ 3 2 -7.772816089037894
@@ 3 3 -7.695591079274992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4898 %
Double Excitation Contribution : 10.5102 %
||T1||/||T2|| : 2.9180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.811338 |
| 3 1 | 2 1 | 2 | | 0.457558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.189198
Printed all double excitations greater than 0.064839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3846 %
Double Excitation Contribution : 9.6154 %
||T1||/||T2|| : 3.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.488094 |
| 3 1 | 2 1 | 2 | | 0.792460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.190142
Printed all double excitations greater than 0.062017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3321 %
Double Excitation Contribution : 9.6679 %
||T1||/||T2|| : 3.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.933159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190086
Printed all double excitations greater than 0.062186
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= 0.325197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161501 4.394663
2 0.247972 6.747662
3 0.325197 8.849062
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 -7.695591079274992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4898 %
Double Excitation Contribution : 10.5102 %
||T1||/||T2|| : 2.9180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.811338 |
| 3 1 | 2 1 | 2 | | 0.457558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.189198
Printed all double excitations greater than 0.064839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3846 %
Double Excitation Contribution : 9.6154 %
||T1||/||T2|| : 3.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.488094 |
| 3 1 | 2 1 | 2 | | 0.792460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.190142
Printed all double excitations greater than 0.062017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3321 %
Double Excitation Contribution : 9.6679 %
||T1||/||T2|| : 3.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.933159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190086
Printed all double excitations greater than 0.062186
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= 0.247972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161501 4.394663
2 0.247972 6.747662
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.772816089037894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4898 %
Double Excitation Contribution : 10.5102 %
||T1||/||T2|| : 2.9180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.811338 |
| 3 1 | 2 1 | 2 | | 0.457558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.189198
Printed all double excitations greater than 0.064839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3846 %
Double Excitation Contribution : 9.6154 %
||T1||/||T2|| : 3.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.488094 |
| 3 1 | 2 1 | 2 | | 0.792460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.190142
Printed all double excitations greater than 0.062017
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161501 4.394663
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.859287222236203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4898 %
Double Excitation Contribution : 10.5102 %
||T1||/||T2|| : 2.9180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.811338 |
| 3 1 | 2 1 | 2 | | 0.457558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.189198
Printed all double excitations greater than 0.064839
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.303334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1498386938 4.0773182654
2 0.2435598464 6.6276005584
3 0.3033341121 8.2541410672
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.870949425490958
@@ 3 2 -7.777228272855245
@@ 3 3 -7.717454007191917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0007 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
||T1||/||T2|| : 7.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.791521 |
| 3 1 | 2 1 | 2 | | 0.519023 |
| 3 1 | 3 1 | 3 | | 0.260960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
||T1||/||T2|| : 6.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.578673 |
| 3 1 | 2 1 | 2 | | 0.751933 |
| 3 1 | 3 1 | 3 | | 0.200690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9099 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0901 %
||T1||/||T2|| : 6.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.298672 |
| 3 1 | 3 1 | 3 | | 0.926455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028914
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= 0.303334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149839 4.077318
2 0.243560 6.627601
3 0.303334 8.254141
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 -7.717454007191917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0007 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
||T1||/||T2|| : 7.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.791521 |
| 3 1 | 2 1 | 2 | | 0.519023 |
| 3 1 | 3 1 | 3 | | 0.260960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
||T1||/||T2|| : 6.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.578673 |
| 3 1 | 2 1 | 2 | | 0.751933 |
| 3 1 | 3 1 | 3 | | 0.200690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9099 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0901 %
||T1||/||T2|| : 6.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.298672 |
| 3 1 | 3 1 | 3 | | 0.926455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028914
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= 0.243560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149839 4.077318
2 0.243560 6.627601
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.777228272855246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0007 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
||T1||/||T2|| : 7.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.791521 |
| 3 1 | 2 1 | 2 | | 0.519023 |
| 3 1 | 3 1 | 3 | | 0.260960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
||T1||/||T2|| : 6.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.578673 |
| 3 1 | 2 1 | 2 | | 0.751933 |
| 3 1 | 3 1 | 3 | | 0.200690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030511
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149839 4.077318
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.870949425490958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0007 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
||T1||/||T2|| : 7.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.791521 |
| 3 1 | 2 1 | 2 | | 0.519023 |
| 3 1 | 3 1 | 3 | | 0.260960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028280
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.672843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3210155946 8.7352786827
2 0.5556346132 15.1195869388
3 0.6728426874 18.3089808809
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.699772524628129
@@ 4 2 -7.465153506100357
@@ 4 3 -7.347945431807874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0298 %
Double Excitation Contribution : 9.9702 %
||T1||/||T2|| : 3.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9061 %
Double Excitation Contribution : 99.0939 %
||T1||/||T2|| : 0.0956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 1 | 3 | | -0.093082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.436299 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.370507 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.308943 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.370506 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.256963 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.232191 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.308943 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.232191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.019038
Printed all double excitations greater than 0.199092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3270 %
Double Excitation Contribution : 97.6730 %
||T1||/||T2|| : 0.1544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.044106 |
| 4 1 | 3 1 | 3 | | -0.145487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.529510 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.529831 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.320711 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.320714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8888
Printed all single excitations greater than 0.030509
Printed all double excitations greater than 0.197659
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= 0.672843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321016 8.735279
2 0.555635 15.119587
3 0.672843 18.308981
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.347945431807874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0298 %
Double Excitation Contribution : 9.9702 %
||T1||/||T2|| : 3.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9061 %
Double Excitation Contribution : 99.0939 %
||T1||/||T2|| : 0.0956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 1 | 3 | | -0.093082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.436299 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.370507 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.308943 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.370506 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.256963 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.232191 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.308943 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.232191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.019038
Printed all double excitations greater than 0.199092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3270 %
Double Excitation Contribution : 97.6730 %
||T1||/||T2|| : 0.1544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.044106 |
| 4 1 | 3 1 | 3 | | -0.145487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.529510 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.529831 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.320711 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.320714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8888
Printed all single excitations greater than 0.030509
Printed all double excitations greater than 0.197659
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= 0.555635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321016 8.735279
2 0.555635 15.119587
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.465153506100357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0298 %
Double Excitation Contribution : 9.9702 %
||T1||/||T2|| : 3.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9061 %
Double Excitation Contribution : 99.0939 %
||T1||/||T2|| : 0.0956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 1 | 3 | | -0.093082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.436299 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.370507 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.308943 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.370506 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.256963 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.232191 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.308943 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.232191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.019038
Printed all double excitations greater than 0.199092
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321016 8.735279
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.699772524628129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0298 %
Double Excitation Contribution : 9.9702 %
||T1||/||T2|| : 3.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063151
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.653619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3209008743 8.7321569848
2 0.5491794561 14.9439331814
3 0.6536192870 17.7858855460
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.699887244916657
@@ 4 2 -7.471608663106499
@@ 4 3 -7.367168832234453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5617 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4383 %
||T1||/||T2|| : 6.3255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984361 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.441407 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375180 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.324083 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375180 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.267584 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.249291 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.324083 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.249291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
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 : 17.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4607 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5393 %
||T1||/||T2|| : 0.0680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.047568 |
| 4 1 | 3 1 | 3 | | -0.046835 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.522363 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.375549 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.522363 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.375549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9123
Printed all single excitations greater than 0.013575
Printed all double excitations greater than 0.199539
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= 0.653619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320901 8.732157
2 0.549179 14.943933
3 0.653619 17.785886
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.367168832234453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5617 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4383 %
||T1||/||T2|| : 6.3255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984361 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.441407 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375180 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.324083 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375180 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.267584 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.249291 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.324083 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.249291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
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 : 17.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4607 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5393 %
||T1||/||T2|| : 0.0680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.047568 |
| 4 1 | 3 1 | 3 | | -0.046835 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.522363 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.375549 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.522363 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.375549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9123
Printed all single excitations greater than 0.013575
Printed all double excitations greater than 0.199539
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= 0.549179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320901 8.732157
2 0.549179 14.943933
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.471608663106498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5617 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4383 %
||T1||/||T2|| : 6.3255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984361 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.441407 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375180 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.324083 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375180 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.267584 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.249291 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.324083 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.249291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
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= 0.320901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320901 8.732157
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.699887244916657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5617 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4383 %
||T1||/||T2|| : 6.3255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984361 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031230
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9847660850
Total MP2 energy: -8.0121803699
Total CC2 energy: -8.0123111551
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1343508 | 3.65587 | 29486.593 | 95.54 |
| ^1A1 | 2 | 0.2344239 | 6.37900 | 51450.094 | 96.37 |
| ^1A1 | 3 | 0.2496461 | 6.79321 | 54790.976 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1139080 | 3.09959 | 24999.918 | 99.48 |
| ^3A1 | 2 | 0.2080161 | 5.66041 | 45654.253 | 99.29 |
| ^3A1 | 3 | 0.2442169 | 6.64548 | 53599.411 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1703710 | 4.63603 | 37392.118 | 94.94 |
| ^1B1 | 2 | 0.2550367 | 6.93990 | 55974.083 | 95.29 |
| ^1B1 | 3 | 0.3344133 | 9.09985 | 73395.235 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1561617 | 4.24937 | 34273.523 | 99.35 |
| ^3B1 | 2 | 0.2495050 | 6.78938 | 54760.015 | 98.96 |
| ^3B1 | 3 | 0.3095126 | 8.42227 | 67930.165 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1703710 | 4.63603 | 37392.118 | 94.94 |
| ^1B2 | 2 | 0.2550367 | 6.93990 | 55974.083 | 95.29 |
| ^1B2 | 3 | 0.3344133 | 9.09985 | 73395.235 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1561617 | 4.24937 | 34273.523 | 99.35 |
| ^3B2 | 2 | 0.2495050 | 6.78938 | 54760.015 | 98.96 |
| ^3B2 | 3 | 0.3095126 | 8.42227 | 67930.165 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3290835 | 8.95482 | 72225.487 | 95.12 |
| ^1A2 | 2 | 0.6526721 | 17.76011 | 143244.978 | 0.09 |
| ^1A2 | 3 | 0.7377495 | 20.07519 | 161917.299 | 3.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3301047 | 8.98260 | 72449.596 | 99.14 |
| ^3A2 | 2 | 0.6523627 | 17.75169 | 143177.067 | 0.00 |
| ^3A2 | 3 | 0.7381139 | 20.08510 | 161997.268 | 1.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8779603509
2 ^1A1 -7.7778872762
3 ^1A1 -7.7626650971
1 ^3A1 -7.8984031464
2 ^3A1 -7.8042950702
3 ^3A1 -7.7680942650
1 ^1B1 -7.8419401280
2 ^1B1 -7.7572744636
3 ^1B1 -7.6778978575
1 ^3B1 -7.8561494937
2 ^3B1 -7.7628061651
3 ^3B1 -7.7027985470
1 ^1B2 -7.8419401280
2 ^1B2 -7.7572744636
3 ^1B2 -7.6778978575
1 ^3B2 -7.8561494937
2 ^3B2 -7.7628061651
3 ^3B2 -7.7027985470
1 ^1A2 -7.6832276177
2 ^1A2 -7.3596390064
3 ^1A2 -7.2745616510
1 ^3A2 -7.6822065027
2 ^3A2 -7.3599484315
3 ^3A2 -7.2741972847
Total SCF energy: -7.9847660850
Total RSTAR energy: -8.0123111551
Total CCSD energy: -8.0207881102
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1252663 | 3.40867 | 27492.774 | 89.82 |
| ^1A1 | 2 | 0.2262963 | 6.15784 | 49666.299 | 91.29 |
| ^1A1 | 3 | 0.2434285 | 6.62403 | 53426.382 | 91.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1109701 | 3.01965 | 24355.132 | 98.63 |
| ^3A1 | 2 | 0.2048976 | 5.57555 | 44969.829 | 98.32 |
| ^3A1 | 3 | 0.2390260 | 6.50423 | 52460.146 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1615009 | 4.39466 | 35445.348 | 89.49 |
| ^1B1 | 2 | 0.2479720 | 6.74766 | 54423.568 | 90.38 |
| ^1B1 | 3 | 0.3251970 | 8.84906 | 71372.499 | 90.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1498387 | 4.07732 | 32885.790 | 98.00 |
| ^3B1 | 2 | 0.2435598 | 6.62760 | 53455.205 | 97.67 |
| ^3B1 | 3 | 0.3033341 | 8.25414 | 66574.139 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1615009 | 4.39466 | 35445.348 | 89.49 |
| ^1B2 | 2 | 0.2479720 | 6.74766 | 54423.568 | 90.38 |
| ^1B2 | 3 | 0.3251970 | 8.84906 | 71372.499 | 90.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1498387 | 4.07732 | 32885.790 | 98.00 |
| ^3B2 | 2 | 0.2435598 | 6.62760 | 53455.205 | 97.67 |
| ^3B2 | 3 | 0.3033341 | 8.25414 | 66574.139 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3210156 | 8.73528 | 70454.778 | 90.03 |
| ^1A2 | 2 | 0.5556346 | 15.11959 | 121947.699 | 0.91 |
| ^1A2 | 3 | 0.6728427 | 18.30898 | 147671.897 | 2.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3209009 | 8.73216 | 70429.598 | 97.56 |
| ^3A2 | 2 | 0.5491794 | 14.94393 | 120530.956 | 0.00 |
| ^3A2 | 3 | 0.6536193 | 17.78589 | 143452.849 | 0.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8955218121
2 ^1A1 -7.7944917976
3 ^1A1 -7.7773596016
1 ^3A1 -7.9098179647
2 ^3A1 -7.8158904914
3 ^3A1 -7.7817620954
1 ^1B1 -7.8592872187
2 ^1B1 -7.7728160852
3 ^1B1 -7.6955910745
1 ^3B1 -7.8709494262
2 ^3B1 -7.7772282735
3 ^3B1 -7.7174540105
1 ^1B2 -7.8592872187
2 ^1B2 -7.7728160852
3 ^1B2 -7.6955910745
1 ^3B2 -7.8709494262
2 ^3B2 -7.7772282735
3 ^3B2 -7.7174540105
1 ^1A2 -7.6997725208
2 ^1A2 -7.4651535060
3 ^1A2 -7.3479454316
1 ^3A2 -7.6998872469
2 ^3A2 -7.4716086631
3 ^3A2 -7.3671688323
Total SCF energy: -7.9847660850
Total RSTAR energy: -8.0207881102
Total CC3 energy: -8.0207881193
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1252663 | 3.40867 | 27492.779 | 89.82 |
| ^1A1 | 2 | 0.2262963 | 6.15784 | 49666.300 | 91.29 |
| ^1A1 | 3 | 0.2434285 | 6.62403 | 53426.383 | 91.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1109701 | 3.01965 | 24355.130 | 98.63 |
| ^3A1 | 2 | 0.2048976 | 5.57555 | 44969.833 | 98.32 |
| ^3A1 | 3 | 0.2390260 | 6.50423 | 52460.148 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1615009 | 4.39466 | 35445.350 | 89.49 |
| ^1B1 | 2 | 0.2479720 | 6.74766 | 54423.569 | 90.38 |
| ^1B1 | 3 | 0.3251970 | 8.84906 | 71372.500 | 90.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1498387 | 4.07732 | 32885.792 | 98.00 |
| ^3B1 | 2 | 0.2435598 | 6.62760 | 53455.207 | 97.67 |
| ^3B1 | 3 | 0.3033341 | 8.25414 | 66574.142 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1615009 | 4.39466 | 35445.350 | 89.49 |
| ^1B2 | 2 | 0.2479720 | 6.74766 | 54423.569 | 90.38 |
| ^1B2 | 3 | 0.3251970 | 8.84906 | 71372.500 | 90.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1498387 | 4.07732 | 32885.792 | 98.00 |
| ^3B2 | 2 | 0.2435598 | 6.62760 | 53455.207 | 97.67 |
| ^3B2 | 3 | 0.3033341 | 8.25414 | 66574.142 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3210156 | 8.73528 | 70454.779 | 90.03 |
| ^1A2 | 2 | 0.5556346 | 15.11959 | 121947.701 | 0.91 |
| ^1A2 | 3 | 0.6728427 | 18.30898 | 147671.899 | 2.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3209009 | 8.73216 | 70429.600 | 97.56 |
| ^3A2 | 2 | 0.5491795 | 14.94393 | 120530.958 | 0.00 |
| ^3A2 | 3 | 0.6536193 | 17.78589 | 143452.851 | 0.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8955217987
2 ^1A1 -7.7944918057
3 ^1A1 -7.7773596047
1 ^3A1 -7.9098179800
2 ^3A1 -7.8158904820
3 ^3A1 -7.7817620951
1 ^1B1 -7.8592872222
2 ^1B1 -7.7728160890
3 ^1B1 -7.6955910793
1 ^3B1 -7.8709494255
2 ^3B1 -7.7772282729
3 ^3B1 -7.7174540072
1 ^1B2 -7.8592872222
2 ^1B2 -7.7728160890
3 ^1B2 -7.6955910793
1 ^3B2 -7.8709494255
2 ^3B2 -7.7772282729
3 ^3B2 -7.7174540072
1 ^1A2 -7.6997725246
2 ^1A2 -7.4651535061
3 ^1A2 -7.3479454318
1 ^3A2 -7.6998872449
2 ^3A2 -7.4716086631
3 ^3A2 -7.3671688322
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 278.477 44.991
Date and time (Linux) : Wed Oct 9 17:26:54 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 39 seconds
Total wall time used in DALTON: 45.11 seconds
Date and time (Linux) : Wed Oct 9 17:26:54 2019
Host name : nazare072.cluster
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