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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:25:56 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 -0.31400996 Isotope 1
1 : 0.00000000 0.00000000 2.18599004 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 -0.3140099553
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.542324 0.000000 1.000000 0.000000
IC 1.542324 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 327673.72 MHz ( 10.930019 cm-1)
@ Nuclear repulsion energy : 1.200000000000 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 1.24396018 3.16183119 10.54673360
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 0.30 seconds
Total CPU time used in HERMIT: 0.32 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
-2.492609 -0.579178 -0.165884 -0.066328
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:25:56 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.93648239560 6.87D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.951533
@ MULPOP Li 0.63; H -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97020142484 1.43D-01 -3.37D-02 2 0 0 0
Virial theorem: -V/T = 1.977347
@ MULPOP Li 0.39; H -0.39;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.97282735821 2.43D-02 -2.63D-03 2 0 0 0
Virial theorem: -V/T = 1.981372
@ MULPOP Li 0.30; H -0.30;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.97296377391 4.27D-03 -1.36D-04 2 0 0 0
Virial theorem: -V/T = 1.981728
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 5 -7.97297164548 9.55D-04 -7.87D-06 2 0 0 0
Virial theorem: -V/T = 1.981726
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 6 -7.97297215658 2.35D-04 -5.11D-07 2 0 0 0
Virial theorem: -V/T = 1.981741
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 7 -7.97297219071 2.83D-05 -3.41D-08 2 0 0 0
Virial theorem: -V/T = 1.981747
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 8 -7.97297219108 2.09D-06 -3.71D-10 2 0 0 0
Virial theorem: -V/T = 1.981748
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 9 -7.97297219108 3.50D-07 -1.37D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.972972191084 3.50D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.42471768 -0.31492066 0.00349288 0.06966297 0.10633925
0.20064234 0.23260011 0.27687836 0.38851428 0.46009474
0.61198871 0.72995615 0.78379270 0.83242545 0.95865536
1.22158004 1.33244744 1.77190487 2.87624310 3.73736180
3.99028577 4.67137417
2 B1 0.03598843 0.12561230 0.23737346 0.37513647 0.72535612
0.74653727 0.76187693 0.95401142 1.45930400 3.74751411
4.50970094
3 B2 0.03598843 0.12561230 0.23737346 0.37513647 0.72535612
0.74653727 0.76187693 0.95401142 1.45930400 3.74751411
4.50970094
4 A2 0.23260011 0.72995615 0.78379270 3.73736180
E(LUMO) : 0.00349288 au (symmetry 1)
- E(HOMO) : -0.31492066 au (symmetry 1)
------------------------------------------
gap : 0.31841354 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.173 0.022
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.972972191084
@ Nuclear repulsion: 1.200000000000
@ Electronic energy: -9.172972191084
@ Final gradient norm: 0.000000349715
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9924 -0.0107 -0.0263 0.0095 0.0554 0.0825 0.0000
2 Li :s -0.0283 0.8052 0.1665 -0.0237 0.9230 0.7233 0.0000
3 Li :s -0.0167 -0.1401 -0.3781 0.7387 1.1358 0.4087 -0.0000
4 Li :s 0.0136 -0.3270 1.0857 -0.8100 -2.9153 -1.0259 -0.0000
5 Li :pz -0.1340 0.8299 -0.3541 0.1788 -0.5790 -0.2884 0.0000
6 Li :pz 0.0660 -0.3496 0.1103 1.2829 -0.4350 1.0516 0.0000
7 Li :pz 0.0521 -0.3090 -0.3906 -1.4818 0.5856 -0.3485 -0.0000
8 Li :dxx 0.0047 -0.0162 0.0235 0.0043 -0.0555 -0.1150 0.1223
9 Li :dyy 0.0047 -0.0162 0.0235 0.0043 -0.0555 -0.1150 -0.1223
10 Li :dzz -0.0060 0.0167 0.0203 -0.0509 -0.1098 0.0581 -0.0000
11 Li :dxx 0.0028 -0.0167 -0.0756 -0.0214 0.2712 0.3781 -0.5824
12 Li :dyy 0.0028 -0.0167 -0.0756 -0.0214 0.2712 0.3781 0.5824
13 Li :dzz 0.0027 -0.0092 -0.0183 0.2440 0.3901 -0.5036 0.0000
14 Li :fxxz 0.0034 -0.0081 -0.0024 -0.0265 0.0171 -0.0675 0.0234
15 Li :fyyz 0.0034 -0.0081 -0.0024 -0.0265 0.0171 -0.0675 -0.0234
16 Li :fzzz 0.0001 -0.0002 0.0000 -0.0193 0.0065 -0.0589 0.0000
17 H :s 0.0032 0.7681 -0.1138 0.1227 0.0034 -0.2913 0.0000
18 H :s 0.0338 -0.1204 0.0032 0.1380 0.0848 0.1260 -0.0000
19 H :s 0.0078 -0.0096 -0.0780 -0.7332 0.0969 0.1335 -0.0000
21 H :pz -0.0094 -0.0096 0.0034 -0.0200 -0.0565 0.0808 0.0000
24 H :dzz -0.0005 0.0033 0.0002 -0.0048 0.0003 -0.0165 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0101 0.1229 0.0586 0.1475 0.0000
2 Li :s 0.0370 -0.5108 -0.1550 0.3813 0.0000
3 Li :s 3.9691 1.3240 -5.0527 1.7735 -0.0000
4 Li :s -0.3764 -1.8186 -0.3944 -0.5098 -0.0000
5 Li :pz -0.9015 0.8413 -3.8431 0.5143 -0.0000
6 Li :pz 4.9130 -0.2265 -0.3636 1.2912 -0.0000
7 Li :pz -0.6611 -0.2546 1.5179 -0.4406 -0.0000
8 Li :dxx 0.0651 -0.1440 -0.1268 -0.4361 0.6080
9 Li :dyy 0.0651 -0.1440 -0.1268 -0.4361 -0.6080
10 Li :dzz -0.1480 -0.4575 0.0322 0.4207 -0.0000
11 Li :dxx -0.3150 0.6089 0.5472 0.2504 -0.3913
12 Li :dyy -0.3150 0.6089 0.5472 0.2504 0.3913
13 Li :dzz 1.3789 1.1357 -1.1053 0.0313 -0.0000
14 Li :fxxz -0.0237 0.1193 -0.2633 -0.0317 -0.2781
15 Li :fyyz -0.0237 0.1193 -0.2633 -0.0317 0.2781
16 Li :fzzz -0.0007 0.0670 -0.2376 -0.0814 -0.0000
17 H :s -0.5813 -0.3105 0.3452 0.0263 -0.0000
18 H :s 0.8489 0.6083 -1.0361 1.0594 -0.0000
19 H :s -5.7795 -1.4838 8.0159 -3.0292 0.0000
20 H :pz 0.0027 0.0154 0.0327 -0.0253 0.0000
21 H :pz -0.0073 -0.1536 -0.0005 0.2600 -0.0000
22 H :dxx -0.0275 -0.0134 0.0411 -0.0481 0.0038
23 H :dyy -0.0275 -0.0134 0.0411 -0.0481 -0.0038
24 H :dzz -0.0279 -0.0116 0.0292 -0.0567 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3462 -0.3024 0.3021 -3.6147 -0.0812 0.4201 0.0000
2 Li :px -0.4693 -1.6096 0.0246 4.0664 0.1255 -0.3113 0.0000
3 Li :px 1.0054 1.2547 -0.1855 0.6242 0.0061 -0.1379 -0.0000
4 Li :dxz 0.0209 -0.0103 -0.2564 0.0968 -0.9271 1.1422 -0.0000
5 Li :dxz -0.0929 0.1830 1.1388 -0.0061 0.6881 -0.6194 0.0000
6 Li :fxxx 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 -0.2041
7 Li :fxyy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 0.6124
8 Li :fxzz 0.0189 0.0534 -0.0472 -0.2136 0.5002 0.5310 -0.0000
9 H :px 0.0011 -0.0018 0.0064 -0.0057 0.0168 0.0298 -0.0000
10 H :px 0.0015 -0.0140 0.0433 0.0032 -0.2102 -0.2230 0.0000
11 H :dxz 0.0005 -0.0013 -0.0113 0.0058 0.0038 0.0353 0.0000
Orbital 8 9 10
1 Li :px -5.7580 -2.6135 1.3837
2 Li :px 1.5338 1.5252 -0.7007
3 Li :px 2.6308 0.9669 -0.5355
4 Li :dxz 0.0879 -1.2473 0.3388
5 Li :dxz -0.0017 0.1256 -0.2019
6 Li :fxxx 0.4275 0.0915 -0.0500
7 Li :fxyy 0.4275 0.0915 -0.0500
8 Li :fxzz 0.4664 -0.6228 0.0092
9 H :px 0.0102 -0.1413 -0.3870
10 H :px -0.1309 2.0811 0.0028
11 H :dxz 0.0024 -0.0095 0.9824
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3462 -0.3024 0.3021 -3.6147 -0.0812 0.4201 -0.0000
2 Li :py -0.4693 -1.6096 0.0246 4.0664 0.1255 -0.3113 0.0000
3 Li :py 1.0054 1.2547 -0.1855 0.6242 0.0061 -0.1379 0.0000
4 Li :dyz 0.0209 -0.0103 -0.2564 0.0968 -0.9271 1.1422 -0.0000
5 Li :dyz -0.0929 0.1830 1.1388 -0.0061 0.6881 -0.6194 0.0000
6 Li :fxxy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 0.6124
7 Li :fyyy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 -0.2041
8 Li :fyzz 0.0189 0.0534 -0.0472 -0.2136 0.5002 0.5310 -0.0000
9 H :py 0.0011 -0.0018 0.0064 -0.0057 0.0168 0.0298 0.0000
10 H :py 0.0015 -0.0140 0.0433 0.0032 -0.2102 -0.2230 0.0000
11 H :dyz 0.0005 -0.0013 -0.0113 0.0058 0.0038 0.0353 -0.0000
Orbital 8 9 10
1 Li :py -5.7580 -2.6135 1.3837
2 Li :py 1.5338 1.5252 -0.7007
3 Li :py 2.6308 0.9669 -0.5355
4 Li :dyz 0.0879 -1.2473 0.3388
5 Li :dyz -0.0017 0.1256 -0.2019
6 Li :fxxy 0.4275 0.0915 -0.0500
7 Li :fyyy 0.4275 0.0915 -0.0500
8 Li :fyzz 0.4664 -0.6228 0.0092
9 H :py 0.0102 -0.1413 -0.3870
10 H :py -0.1309 2.0811 0.0028
11 H :dyz 0.0024 -0.0095 0.9824
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2446 -1.2161 -0.8015 -0.1525
2 Li :dxy 1.1649 0.7827 0.4588 0.0483
3 Li :fxyz -0.0468 0.5561 -0.8342 -0.1948
4 H :dxy 0.0033 -0.0076 0.0170 1.0296
Total CPU time used in SIRIUS : 0.23 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare078.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 -2.4247
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 : -8.0010742186269734
Iter. 1: Coupled cluster CC2 energy : -8.0010717251948069
Iter. 2: Coupled cluster CC2 energy : -8.0011433491463677
Iter. 3: Coupled cluster CC2 energy : -8.0011464528811906
Iter. 4: Coupled cluster CC2 energy : -8.0011452223654995
Iter. 5: Coupled cluster CC2 energy : -8.0011456653552049
Iter. 6: Coupled cluster CC2 energy : -8.0011457089950717
Iter. 7: Coupled cluster CC2 energy : -8.0011457003303974
CC2 energy converged to within 0.10D-07 is -8.001145700330
Final 2-norm of the CC vector function: 1.59740721D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9729721911
Total MP2 energy: -8.0010742186
Total CC2 energy: -8.0011457003
+--------------------------------------------+
! 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 0.1535495065 4.1782946167
2 0.2478440705 6.7441802264
3 0.2694529360 7.3321873689
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.847596193829124
@@ 1 2 -7.753301629836906
@@ 1 3 -7.731692764295729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2082 %
Double Excitation Contribution : 3.7918 %
||T1||/||T2|| : 5.0371
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 | | 0.900066 |
| 1 1 | 2 1 | 2 | | -0.200771 |
| 1 1 | 3 1 | 3 | | 0.308209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080080 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.100588 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.074940 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059625 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.064739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4108 %
Double Excitation Contribution : 3.5892 %
||T1||/||T2|| : 5.1828
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 | | 0.892178 |
| 1 1 | 3 1 | 3 | | 0.386469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055174 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.092814 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.057480 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.055707 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.074711 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.057421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9394 %
Double Excitation Contribution : 4.0606 %
||T1||/||T2|| : 4.8607
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 | | -0.375097 |
| 1 1 | 2 1 | 2 | | -0.324281 |
| 1 1 | 3 1 | 3 | | 0.825694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.042577 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085778 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081961 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.068611 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.063027 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.063860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040302
--------------------------
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 0.1352506040 3.6803561500
2 0.2236441965 6.0856681577
3 0.2681056152 7.2955249052
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.865895096333712
@@ 1 2 -7.777501503814644
@@ 1 3 -7.733040085088583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5000 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5000 %
||T1||/||T2|| : 14.1067
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 | | 0.853705 |
| 1 1 | 2 1 | 2 | | -0.358285 |
| 1 1 | 3 1 | 3 | | 0.241599 |
| 1 1 | 4 1 | 4 | | 0.220308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.027445 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029577 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025763 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014218 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.031924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3240 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6760 %
||T1||/||T2|| : 12.1216
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 | | 0.285034 |
| 1 1 | 2 1 | 2 | | 0.792800 |
| 1 1 | 3 1 | 3 | | 0.419979 |
| 1 1 | 6 1 | 6 | | -0.249251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045616 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.017842 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.021194 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025321 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9861 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0139 %
||T1||/||T2|| : 9.8806
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 | | -0.408478 |
| 1 1 | 2 1 | 2 | | -0.264004 |
| 1 1 | 3 1 | 3 | | 0.827851 |
| 1 1 | 4 1 | 4 | | 0.207809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042196 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030274 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025163 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.022495 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041767 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.033057 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028608 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020139
*******************************************************************************
--------------------------
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 0.1894572340 5.1553935851
2 0.2748643422 7.4794392205
3 0.3530614751 9.6072914497
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.811688466354276
@@ 2 2 -7.726281358156440
@@ 2 3 -7.648084225192120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5582 %
Double Excitation Contribution : 4.4418 %
||T1||/||T2|| : 4.6383
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 | | 0.825980 |
| 2 1 | 2 1 | 2 | | -0.496722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079410 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088436 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.074044 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.062264 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.063394 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048726 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043944 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195508
Printed all double excitations greater than 0.042151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7229 %
Double Excitation Contribution : 4.2771 %
||T1||/||T2|| : 4.7308
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 | | 0.515738 |
| 2 1 | 2 1 | 2 | | 0.805034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050367 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069396 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.049290 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.069501 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.076194 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071897 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.056279 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.066050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195676
Printed all double excitations greater than 0.041363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2236 %
Double Excitation Contribution : 3.7764 %
||T1||/||T2|| : 5.0478
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 | | 0.966740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061658 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084097 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066490 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.082551 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042857 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.068173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038866
*******************************************************************************
--------------------------
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 0.1697831189 4.6200336813
2 0.2657793404 7.2322237459
3 0.3318835545 9.0310109135
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.831362581410257
@@ 2 2 -7.735366359960353
@@ 2 3 -7.669262145866130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4508 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5492 %
||T1||/||T2|| : 13.4571
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 | | 0.739255 |
| 2 1 | 2 1 | 2 | | -0.580960 |
| 2 1 | 3 1 | 3 | | 0.279196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024356 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031132 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.023904 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.024754 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025354 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016041 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0200 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9800 %
||T1||/||T2|| : 10.0519
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 | | 0.657172 |
| 2 1 | 2 1 | 2 | | 0.678802 |
| 2 1 | 3 1 | 3 | | -0.220061 |
| 2 1 | 4 1 | 4 | | 0.205076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032388 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040586 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029676 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031132 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027204 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025985 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031592 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.022103 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022219 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.021879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2682 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7318 %
||T1||/||T2|| : 11.6471
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 | | 0.355490 |
| 2 1 | 3 1 | 3 | | 0.916631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021285 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.018942 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.018241 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033052 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035725 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.028985 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.023900 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017109
*******************************************************************************
--------------------------
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 0.1894572340 5.1553935851
2 0.2748643422 7.4794392205
3 0.3530614751 9.6072914497
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.811688466354278
@@ 3 2 -7.726281358156441
@@ 3 3 -7.648084225192120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5582 %
Double Excitation Contribution : 4.4418 %
||T1||/||T2|| : 4.6383
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 | | 0.825980 |
| 3 1 | 2 1 | 2 | | -0.496722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079410 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088436 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.074044 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.062264 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.063394 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048726 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043944 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195508
Printed all double excitations greater than 0.042151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7229 %
Double Excitation Contribution : 4.2771 %
||T1||/||T2|| : 4.7308
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 | | 0.515738 |
| 3 1 | 2 1 | 2 | | 0.805034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050367 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069396 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.049290 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.069501 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.076194 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071897 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.056279 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.066050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195676
Printed all double excitations greater than 0.041363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2236 %
Double Excitation Contribution : 3.7764 %
||T1||/||T2|| : 5.0478
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 | | 0.966740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061658 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084097 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066490 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.082551 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042857 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.068173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038866
*******************************************************************************
--------------------------
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 0.1697831189 4.6200336813
2 0.2657793404 7.2322237459
3 0.3318835545 9.0310109135
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.831362581410257
@@ 3 2 -7.735366359960353
@@ 3 3 -7.669262145866130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4508 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5492 %
||T1||/||T2|| : 13.4571
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 | | 0.739255 |
| 3 1 | 2 1 | 2 | | -0.580960 |
| 3 1 | 3 1 | 3 | | 0.279196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024356 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031132 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.023904 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.024754 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025354 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016041 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0200 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9800 %
||T1||/||T2|| : 10.0519
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 | | 0.657172 |
| 3 1 | 2 1 | 2 | | 0.678802 |
| 3 1 | 3 1 | 3 | | -0.220061 |
| 3 1 | 4 1 | 4 | | 0.205076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032388 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040586 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029676 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031132 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027204 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025985 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031592 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.022103 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022219 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.021879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2682 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7318 %
||T1||/||T2|| : 11.6471
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 | | 0.355490 |
| 3 1 | 3 1 | 3 | | 0.916631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021285 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.018942 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.018241 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033052 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035725 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.028985 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.023900 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017109
*******************************************************************************
--------------------------
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 0.3479566354 9.4683816956
2 0.7020341991 19.1033223198
3 0.7846523001 21.3514752084
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.653189064881237
@@ 4 2 -7.299111501247898
@@ 4 3 -7.216493400259944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6075 %
Double Excitation Contribution : 4.3925 %
||T1||/||T2|| : 4.6654
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 | | 0.974481 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.083575 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.093558 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.086909 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.068684 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.071450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0604 %
Double Excitation Contribution : 99.9396 %
||T1||/||T2|| : 0.0246
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 | | 0.024051 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004915
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.9532 %
Double Excitation Contribution : 48.0468 %
||T1||/||T2|| : 1.0399
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 | | 0.512703 |
| 4 1 | 3 1 | 3 | | 0.500469 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.466738 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.466761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.144157
Printed all double excitations greater than 0.138632
*******************************************************************************
--------------------------
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 0.3484822934 9.4826855748
2 0.7018181817 19.0974441889
3 0.7881279633 21.4460528159
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.652663406978003
@@ 4 2 -7.299327518588886
@@ 4 3 -7.213017737034617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2246 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7754 %
||T1||/||T2|| : 11.3119
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 | | 0.991800 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.035350 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.042385 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.035188 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.033504 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.035785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2141 %
Double Excitation Contribution (+/-): 0.0000 % / 14.7859 %
||T1||/||T2|| : 2.4007
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 | | -0.560650 |
| 4 1 | 3 1 | 3 | | -0.730341 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.265974 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.265977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.184623
Printed all double excitations greater than 0.076905
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 : -8.0011457003303974
Iter. 1: Coupled cluster CCSD energy : -8.0065735563893359
Iter. 2: Coupled cluster CCSD energy : -8.0091928173902183
Iter. 3: Coupled cluster CCSD energy : -8.0092590834927435
Iter. 4: Coupled cluster CCSD energy : -8.0092958305179458
Iter. 5: Coupled cluster CCSD energy : -8.0092943769261939
Iter. 6: Coupled cluster CCSD energy : -8.0092946795855156
Iter. 7: Coupled cluster CCSD energy : -8.0092964220108129
Iter. 8: Coupled cluster CCSD energy : -8.0092968120956254
Iter. 9: Coupled cluster CCSD energy : -8.0092967112690303
Iter. 10: Coupled cluster CCSD energy : -8.0092966682186386
Iter. 11: Coupled cluster CCSD energy : -8.0092966610293992
CCSD energy converged to within 0.10D-07 is -8.009296661029
Final 2-norm of the CC vector function: 6.91462608D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9729721911
Total RSTAR energy: -8.0011457003
Total CCSD energy: -8.0092966610
+--------------------------------------------+
! 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 0.1450618622 3.9473340673
2 0.2399844675 6.5303095508
3 0.2637786387 7.1777818834
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.864234798800708
@@ 1 2 -7.769312193483548
@@ 1 3 -7.745518022352840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3473 %
Double Excitation Contribution : 8.6527 %
||T1||/||T2|| : 3.2492
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 | | 0.872078 |
| 1 1 | 2 1 | 2 | | -0.207160 |
| 1 1 | 3 1 | 3 | | 0.303589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191152
Printed all double excitations greater than 0.058831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0164 %
Double Excitation Contribution : 7.9836 %
||T1||/||T2|| : 3.3950
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 | | 0.862199 |
| 1 1 | 3 1 | 3 | | 0.393518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079031 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116863 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.060642 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090573 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.122724 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.105399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.191850
Printed all double excitations greater than 0.056510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1348 %
Double Excitation Contribution : 7.8652 %
||T1||/||T2|| : 3.4226
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 | | -0.382210 |
| 1 1 | 2 1 | 2 | | -0.326635 |
| 1 1 | 3 1 | 3 | | 0.797609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.091797 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105400 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.096188 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.095252 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.107689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191974
Printed all double excitations greater than 0.056090
--------------------------
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 0.1323833221 3.6023334408
2 0.2202017134 5.9919934264
3 0.2624453439 7.1415010859
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.876913338925730
@@ 1 2 -7.789094947653845
@@ 1 3 -7.746851317167436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2371 %
||T1||/||T2|| : 8.9349
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 | | 0.860702 |
| 1 1 | 2 1 | 2 | | -0.335045 |
| 1 1 | 3 1 | 3 | | 0.257539 |
| 1 1 | 4 1 | 4 | | 0.206512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4631 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5369 %
||T1||/||T2|| : 8.0042
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 | | 0.231021 |
| 1 1 | 2 1 | 2 | | 0.807078 |
| 1 1 | 3 1 | 3 | | 0.422212 |
| 1 1 | 6 1 | 6 | | -0.244339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058347 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025972 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024886 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035023 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036219 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045924 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025242 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9070 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0930 %
||T1||/||T2|| : 6.8394
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 | | -0.412657 |
| 1 1 | 2 1 | 2 | | -0.283156 |
| 1 1 | 3 1 | 3 | | 0.815877 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045666 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042287 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033309 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031498 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030498 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053861 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.048085 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.047389 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028935
*******************************************************************************
--------------------------
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 0.1811626823 4.9296873531
2 0.2684419046 7.3046758038
3 0.3439116741 9.3583126970
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.828133978709478
@@ 2 2 -7.740854756442528
@@ 2 3 -7.665384986975877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9124 %
Double Excitation Contribution : 9.0876 %
||T1||/||T2|| : 3.1629
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 | | 0.794883 |
| 2 1 | 2 1 | 2 | | -0.497836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190696
Printed all double excitations greater than 0.060291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6083 %
Double Excitation Contribution : 8.3917 %
||T1||/||T2|| : 3.3040
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 | | 0.525431 |
| 2 1 | 2 1 | 2 | | 0.772694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191424
Printed all double excitations greater than 0.057937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3534 %
Double Excitation Contribution : 8.6466 %
||T1||/||T2|| : 3.2504
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 | | 0.938309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191158
Printed all double excitations greater than 0.058810
*******************************************************************************
--------------------------
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 0.1647645515 4.4834715160
2 0.2607760689 7.0960778045
3 0.3255292284 8.8581009046
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.844532109493627
@@ 2 2 -7.748520592098131
@@ 2 3 -7.683767432663939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3987 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
||T1||/||T2|| : 7.8390
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 | | 0.740958 |
| 2 1 | 2 1 | 2 | | -0.577231 |
| 2 1 | 3 1 | 3 | | 0.267416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9925 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
||T1||/||T2|| : 6.9866
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 | | 0.645410 |
| 2 1 | 2 1 | 2 | | 0.685960 |
| 2 1 | 3 1 | 3 | | -0.207365 |
| 2 1 | 4 1 | 4 | | 0.208176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1200 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8800 %
||T1||/||T2|| : 7.2244
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 | | 0.328329 |
| 2 1 | 3 1 | 3 | | 0.920682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198111
Printed all double excitations greater than 0.027422
*******************************************************************************
--------------------------
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 0.1811626823 4.9296873531
2 0.2684419046 7.3046758038
3 0.3439116741 9.3583126970
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.828133978709479
@@ 3 2 -7.740854756442529
@@ 3 3 -7.665384986975877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9124 %
Double Excitation Contribution : 9.0876 %
||T1||/||T2|| : 3.1629
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 | | 0.794883 |
| 3 1 | 2 1 | 2 | | -0.497836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190696
Printed all double excitations greater than 0.060291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6083 %
Double Excitation Contribution : 8.3917 %
||T1||/||T2|| : 3.3040
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 | | 0.525431 |
| 3 1 | 2 1 | 2 | | 0.772694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191424
Printed all double excitations greater than 0.057937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3534 %
Double Excitation Contribution : 8.6466 %
||T1||/||T2|| : 3.2504
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 | | 0.938309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191158
Printed all double excitations greater than 0.058810
*******************************************************************************
--------------------------
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 0.1647645515 4.4834715160
2 0.2607760689 7.0960778045
3 0.3255292284 8.8581009046
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.844532109493628
@@ 3 2 -7.748520592098131
@@ 3 3 -7.683767432663940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3987 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
||T1||/||T2|| : 7.8390
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 | | 0.740958 |
| 3 1 | 2 1 | 2 | | -0.577231 |
| 3 1 | 3 1 | 3 | | 0.267416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9925 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
||T1||/||T2|| : 6.9866
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 | | 0.645410 |
| 3 1 | 2 1 | 2 | | 0.685960 |
| 3 1 | 3 1 | 3 | | -0.207365 |
| 3 1 | 4 1 | 4 | | 0.208176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1200 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8800 %
||T1||/||T2|| : 7.2244
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 | | 0.328329 |
| 3 1 | 3 1 | 3 | | 0.920682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198111
Printed all double excitations greater than 0.027422
*******************************************************************************
--------------------------
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 0.3401494814 9.2559382283
2 0.5891517977 16.0316359246
3 0.7116438140 19.3648132440
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.669147179589771
@@ 4 2 -7.420144863350240
@@ 4 3 -7.297652847005867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1491 %
Double Excitation Contribution : 8.8509 %
||T1||/||T2|| : 3.2091
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 | | 0.951082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190944
Printed all double excitations greater than 0.059501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0540 %
Double Excitation Contribution : 97.9460 %
||T1||/||T2|| : 0.1448
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 | | -0.043562 |
| 4 1 | 3 1 | 3 | | -0.133686 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.345786 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370172 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259612 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370173 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.342412 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251362 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.259613 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8898
Printed all single excitations greater than 0.028663
Printed all double excitations greater than 0.197935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1760 %
Double Excitation Contribution : 93.8240 %
||T1||/||T2|| : 0.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.089674 |
| 4 1 | 3 1 | 3 | | 0.228737 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.500403 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.464420 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.263706 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.263702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8158
Printed all single excitations greater than 0.049703
Printed all double excitations greater than 0.193726
*******************************************************************************
--------------------------
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 0.3400444072 9.2530790115
2 0.5812940156 15.8178147965
3 0.6957847087 18.9332650357
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.669252253876013
@@ 4 2 -7.428002645464580
@@ 4 3 -7.313511952336113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9125 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0875 %
||T1||/||T2|| : 6.8487
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 | | 0.985291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8178 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 | -0.348376 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.375691 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.270386 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.375691 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.357478 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267685 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.270386 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9061
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7418 %
Double Excitation Contribution (+/-): 0.0000 % / 99.2582 %
||T1||/||T2|| : 0.0864
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 | | -0.019360 |
| 4 1 | 2 1 | 2 | | 0.060372 |
| 4 1 | 3 1 | 3 | | 0.058272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.513711 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.334731 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.274185 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.513711 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334731 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.274185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.017225
Printed all double excitations greater than 0.199257
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 : -8.0092966610293992
Iter. 1: Coupled cluster CC3 energy : -8.0092966681923237
CC3 energy converged to within 0.10D-07 is -8.009296668192
Final 2-norm of the CC vector function: 2.19329706D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9729721911
Total RSTAR energy: -8.0092966610
Total CC3 energy: -8.0092966682
+--------------------------------------------+
! 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= 0.263779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1450618719 3.9473343316
2 0.2399844666 6.5303095245
3 0.2637786415 7.1777819593
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.864234796250163
@@ 1 2 -7.769312201613920
@@ 1 3 -7.745518026726461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3473 %
Double Excitation Contribution : 8.6527 %
||T1||/||T2|| : 3.2492
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 | | 0.872078 |
| 1 1 | 2 1 | 2 | | -0.207160 |
| 1 1 | 3 1 | 3 | | 0.303589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191152
Printed all double excitations greater than 0.058831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0164 %
Double Excitation Contribution : 7.9836 %
||T1||/||T2|| : 3.3950
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 | | 0.862199 |
| 1 1 | 3 1 | 3 | | 0.393518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079031 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116863 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.060642 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090573 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.122724 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.105399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.191850
Printed all double excitations greater than 0.056510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1348 %
Double Excitation Contribution : 7.8652 %
||T1||/||T2|| : 3.4226
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 | | -0.382210 |
| 1 1 | 2 1 | 2 | | -0.326635 |
| 1 1 | 3 1 | 3 | | 0.797609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.091797 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105400 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.096188 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.095252 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.107689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191974
Printed all double excitations greater than 0.056090
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= 0.263779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145062 3.947334
2 0.239984 6.530310
3 0.263779 7.177782
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 -7.745518026726461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3473 %
Double Excitation Contribution : 8.6527 %
||T1||/||T2|| : 3.2492
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 | | 0.872078 |
| 1 1 | 2 1 | 2 | | -0.207160 |
| 1 1 | 3 1 | 3 | | 0.303589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191152
Printed all double excitations greater than 0.058831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0164 %
Double Excitation Contribution : 7.9836 %
||T1||/||T2|| : 3.3950
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 | | 0.862199 |
| 1 1 | 3 1 | 3 | | 0.393518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079031 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116863 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.060642 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090573 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.122724 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.105399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.191850
Printed all double excitations greater than 0.056510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1348 %
Double Excitation Contribution : 7.8652 %
||T1||/||T2|| : 3.4226
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 | | -0.382210 |
| 1 1 | 2 1 | 2 | | -0.326635 |
| 1 1 | 3 1 | 3 | | 0.797609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.091797 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105400 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.096188 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.095252 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.107689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191974
Printed all double excitations greater than 0.056090
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= 0.239984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145062 3.947334
2 0.239984 6.530310
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 -7.769312201613920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3473 %
Double Excitation Contribution : 8.6527 %
||T1||/||T2|| : 3.2492
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 | | 0.872078 |
| 1 1 | 2 1 | 2 | | -0.207160 |
| 1 1 | 3 1 | 3 | | 0.303589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191152
Printed all double excitations greater than 0.058831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0164 %
Double Excitation Contribution : 7.9836 %
||T1||/||T2|| : 3.3950
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 | | 0.862199 |
| 1 1 | 3 1 | 3 | | 0.393518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079031 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116863 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.060642 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090573 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.122724 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.105399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.191850
Printed all double excitations greater than 0.056510
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145062 3.947334
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 -7.864234796250162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3473 %
Double Excitation Contribution : 8.6527 %
||T1||/||T2|| : 3.2492
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 | | 0.872078 |
| 1 1 | 2 1 | 2 | | -0.207160 |
| 1 1 | 3 1 | 3 | | 0.303589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191152
Printed all double excitations greater than 0.058831
--------------------------
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= 0.262445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1323833179 3.6023333266
2 0.2202017219 5.9919936588
3 0.2624453469 7.1415011673
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.876913350282120
@@ 1 2 -7.789094946272955
@@ 1 3 -7.746851321338899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2371 %
||T1||/||T2|| : 8.9349
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 | | 0.860702 |
| 1 1 | 2 1 | 2 | | -0.335045 |
| 1 1 | 3 1 | 3 | | 0.257539 |
| 1 1 | 4 1 | 4 | | 0.206512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4631 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5369 %
||T1||/||T2|| : 8.0042
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 | | 0.231021 |
| 1 1 | 2 1 | 2 | | 0.807078 |
| 1 1 | 3 1 | 3 | | 0.422212 |
| 1 1 | 6 1 | 6 | | -0.244339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058347 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025972 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024886 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035023 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036219 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045924 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025242 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9070 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0930 %
||T1||/||T2|| : 6.8394
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 | | -0.412657 |
| 1 1 | 2 1 | 2 | | -0.283156 |
| 1 1 | 3 1 | 3 | | 0.815877 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045666 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042287 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033309 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031498 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030498 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053861 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.048085 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.047389 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028935
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= 0.262445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132383 3.602333
2 0.220202 5.991994
3 0.262445 7.141501
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 -7.746851321338900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2371 %
||T1||/||T2|| : 8.9349
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 | | 0.860702 |
| 1 1 | 2 1 | 2 | | -0.335045 |
| 1 1 | 3 1 | 3 | | 0.257539 |
| 1 1 | 4 1 | 4 | | 0.206512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4631 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5369 %
||T1||/||T2|| : 8.0042
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 | | 0.231021 |
| 1 1 | 2 1 | 2 | | 0.807078 |
| 1 1 | 3 1 | 3 | | 0.422212 |
| 1 1 | 6 1 | 6 | | -0.244339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058347 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025972 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024886 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035023 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036219 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045924 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025242 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9070 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0930 %
||T1||/||T2|| : 6.8394
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 | | -0.412657 |
| 1 1 | 2 1 | 2 | | -0.283156 |
| 1 1 | 3 1 | 3 | | 0.815877 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045666 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042287 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033309 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031498 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030498 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053861 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.048085 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.047389 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028935
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= 0.220202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132383 3.602333
2 0.220202 5.991994
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 -7.789094946272956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2371 %
||T1||/||T2|| : 8.9349
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 | | 0.860702 |
| 1 1 | 2 1 | 2 | | -0.335045 |
| 1 1 | 3 1 | 3 | | 0.257539 |
| 1 1 | 4 1 | 4 | | 0.206512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4631 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5369 %
||T1||/||T2|| : 8.0042
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 | | 0.231021 |
| 1 1 | 2 1 | 2 | | 0.807078 |
| 1 1 | 3 1 | 3 | | 0.422212 |
| 1 1 | 6 1 | 6 | | -0.244339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058347 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025972 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024886 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035023 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036219 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045924 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025242 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024794
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132383 3.602333
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 -7.876913350282120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2371 %
||T1||/||T2|| : 8.9349
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 | | 0.860702 |
| 1 1 | 2 1 | 2 | | -0.335045 |
| 1 1 | 3 1 | 3 | | 0.257539 |
| 1 1 | 4 1 | 4 | | 0.206512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
*******************************************************************************
--------------------------
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= 0.343912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1811626844 4.9296874089
2 0.2684419066 7.3046758575
3 0.3439116752 9.3583127275
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.828133983822129
@@ 2 2 -7.740854761630362
@@ 2 3 -7.665384993016622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9124 %
Double Excitation Contribution : 9.0876 %
||T1||/||T2|| : 3.1629
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 | | 0.794883 |
| 2 1 | 2 1 | 2 | | -0.497836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190696
Printed all double excitations greater than 0.060291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6083 %
Double Excitation Contribution : 8.3917 %
||T1||/||T2|| : 3.3040
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 | | 0.525431 |
| 2 1 | 2 1 | 2 | | 0.772694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191424
Printed all double excitations greater than 0.057937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3534 %
Double Excitation Contribution : 8.6466 %
||T1||/||T2|| : 3.2504
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 | | 0.938309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191158
Printed all double excitations greater than 0.058810
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= 0.343912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181163 4.929687
2 0.268442 7.304676
3 0.343912 9.358313
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 -7.665384993016622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9124 %
Double Excitation Contribution : 9.0876 %
||T1||/||T2|| : 3.1629
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 | | 0.794883 |
| 2 1 | 2 1 | 2 | | -0.497836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190696
Printed all double excitations greater than 0.060291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6083 %
Double Excitation Contribution : 8.3917 %
||T1||/||T2|| : 3.3040
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 | | 0.525431 |
| 2 1 | 2 1 | 2 | | 0.772694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191424
Printed all double excitations greater than 0.057937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3534 %
Double Excitation Contribution : 8.6466 %
||T1||/||T2|| : 3.2504
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 | | 0.938309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191158
Printed all double excitations greater than 0.058810
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= 0.268442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181163 4.929687
2 0.268442 7.304676
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 -7.740854761630361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9124 %
Double Excitation Contribution : 9.0876 %
||T1||/||T2|| : 3.1629
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 | | 0.794883 |
| 2 1 | 2 1 | 2 | | -0.497836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190696
Printed all double excitations greater than 0.060291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6083 %
Double Excitation Contribution : 8.3917 %
||T1||/||T2|| : 3.3040
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 | | 0.525431 |
| 2 1 | 2 1 | 2 | | 0.772694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191424
Printed all double excitations greater than 0.057937
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181163 4.929687
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 -7.828133983822129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9124 %
Double Excitation Contribution : 9.0876 %
||T1||/||T2|| : 3.1629
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 | | 0.794883 |
| 2 1 | 2 1 | 2 | | -0.497836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190696
Printed all double excitations greater than 0.060291
*******************************************************************************
--------------------------
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= 0.325529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1647645549 4.4834716081
2 0.2607760719 7.0960778840
3 0.3255292330 8.8581010307
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.844532113273294
@@ 2 2 -7.748520596338092
@@ 2 3 -7.683767435194470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3987 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
||T1||/||T2|| : 7.8390
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 | | 0.740958 |
| 2 1 | 2 1 | 2 | | -0.577231 |
| 2 1 | 3 1 | 3 | | 0.267416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9925 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
||T1||/||T2|| : 6.9866
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 | | 0.645410 |
| 2 1 | 2 1 | 2 | | 0.685960 |
| 2 1 | 3 1 | 3 | | -0.207365 |
| 2 1 | 4 1 | 4 | | 0.208176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1200 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8800 %
||T1||/||T2|| : 7.2244
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 | | 0.328329 |
| 2 1 | 3 1 | 3 | | 0.920682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198111
Printed all double excitations greater than 0.027422
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= 0.325529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164765 4.483472
2 0.260776 7.096078
3 0.325529 8.858101
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 -7.683767435194471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3987 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
||T1||/||T2|| : 7.8390
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 | | 0.740958 |
| 2 1 | 2 1 | 2 | | -0.577231 |
| 2 1 | 3 1 | 3 | | 0.267416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9925 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
||T1||/||T2|| : 6.9866
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 | | 0.645410 |
| 2 1 | 2 1 | 2 | | 0.685960 |
| 2 1 | 3 1 | 3 | | -0.207365 |
| 2 1 | 4 1 | 4 | | 0.208176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1200 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8800 %
||T1||/||T2|| : 7.2244
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 | | 0.328329 |
| 2 1 | 3 1 | 3 | | 0.920682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198111
Printed all double excitations greater than 0.027422
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= 0.260776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164765 4.483472
2 0.260776 7.096078
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 -7.748520596338092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3987 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
||T1||/||T2|| : 7.8390
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 | | 0.740958 |
| 2 1 | 2 1 | 2 | | -0.577231 |
| 2 1 | 3 1 | 3 | | 0.267416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9925 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
||T1||/||T2|| : 6.9866
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 | | 0.645410 |
| 2 1 | 2 1 | 2 | | 0.685960 |
| 2 1 | 3 1 | 3 | | -0.207365 |
| 2 1 | 4 1 | 4 | | 0.208176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164765 4.483472
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 -7.844532113273294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3987 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
||T1||/||T2|| : 7.8390
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 | | 0.740958 |
| 2 1 | 2 1 | 2 | | -0.577231 |
| 2 1 | 3 1 | 3 | | 0.267416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025308
*******************************************************************************
--------------------------
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= 0.343912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1811626844 4.9296874089
2 0.2684419066 7.3046758575
3 0.3439116752 9.3583127275
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.828133983822129
@@ 3 2 -7.740854761630361
@@ 3 3 -7.665384993016623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9124 %
Double Excitation Contribution : 9.0876 %
||T1||/||T2|| : 3.1629
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 | | 0.794883 |
| 3 1 | 2 1 | 2 | | -0.497836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190696
Printed all double excitations greater than 0.060291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6083 %
Double Excitation Contribution : 8.3917 %
||T1||/||T2|| : 3.3040
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 | | 0.525431 |
| 3 1 | 2 1 | 2 | | 0.772694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191424
Printed all double excitations greater than 0.057937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3534 %
Double Excitation Contribution : 8.6466 %
||T1||/||T2|| : 3.2504
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 | | 0.938309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191158
Printed all double excitations greater than 0.058810
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= 0.343912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181163 4.929687
2 0.268442 7.304676
3 0.343912 9.358313
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 -7.665384993016624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9124 %
Double Excitation Contribution : 9.0876 %
||T1||/||T2|| : 3.1629
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 | | 0.794883 |
| 3 1 | 2 1 | 2 | | -0.497836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190696
Printed all double excitations greater than 0.060291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6083 %
Double Excitation Contribution : 8.3917 %
||T1||/||T2|| : 3.3040
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 | | 0.525431 |
| 3 1 | 2 1 | 2 | | 0.772694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191424
Printed all double excitations greater than 0.057937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3534 %
Double Excitation Contribution : 8.6466 %
||T1||/||T2|| : 3.2504
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 | | 0.938309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191158
Printed all double excitations greater than 0.058810
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= 0.268442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181163 4.929687
2 0.268442 7.304676
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 -7.740854761630361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9124 %
Double Excitation Contribution : 9.0876 %
||T1||/||T2|| : 3.1629
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 | | 0.794883 |
| 3 1 | 2 1 | 2 | | -0.497836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190696
Printed all double excitations greater than 0.060291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6083 %
Double Excitation Contribution : 8.3917 %
||T1||/||T2|| : 3.3040
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 | | 0.525431 |
| 3 1 | 2 1 | 2 | | 0.772694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191424
Printed all double excitations greater than 0.057937
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181163 4.929687
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 -7.828133983822129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9124 %
Double Excitation Contribution : 9.0876 %
||T1||/||T2|| : 3.1629
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 | | 0.794883 |
| 3 1 | 2 1 | 2 | | -0.497836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.190696
Printed all double excitations greater than 0.060291
*******************************************************************************
--------------------------
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= 0.325529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1647645549 4.4834716081
2 0.2607760719 7.0960778840
3 0.3255292330 8.8581010307
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.844532113273294
@@ 3 2 -7.748520596338091
@@ 3 3 -7.683767435194472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3987 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
||T1||/||T2|| : 7.8390
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 | | 0.740958 |
| 3 1 | 2 1 | 2 | | -0.577231 |
| 3 1 | 3 1 | 3 | | 0.267416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9925 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
||T1||/||T2|| : 6.9866
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 | | 0.645410 |
| 3 1 | 2 1 | 2 | | 0.685960 |
| 3 1 | 3 1 | 3 | | -0.207365 |
| 3 1 | 4 1 | 4 | | 0.208176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1200 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8800 %
||T1||/||T2|| : 7.2244
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 | | 0.328329 |
| 3 1 | 3 1 | 3 | | 0.920682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198111
Printed all double excitations greater than 0.027422
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= 0.325529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164765 4.483472
2 0.260776 7.096078
3 0.325529 8.858101
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 -7.683767435194472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3987 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
||T1||/||T2|| : 7.8390
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 | | 0.740958 |
| 3 1 | 2 1 | 2 | | -0.577231 |
| 3 1 | 3 1 | 3 | | 0.267416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9925 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
||T1||/||T2|| : 6.9866
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 | | 0.645410 |
| 3 1 | 2 1 | 2 | | 0.685960 |
| 3 1 | 3 1 | 3 | | -0.207365 |
| 3 1 | 4 1 | 4 | | 0.208176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1200 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8800 %
||T1||/||T2|| : 7.2244
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 | | 0.328329 |
| 3 1 | 3 1 | 3 | | 0.920682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198111
Printed all double excitations greater than 0.027422
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= 0.260776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164765 4.483472
2 0.260776 7.096078
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 -7.748520596338091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3987 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
||T1||/||T2|| : 7.8390
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 | | 0.740958 |
| 3 1 | 2 1 | 2 | | -0.577231 |
| 3 1 | 3 1 | 3 | | 0.267416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9925 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
||T1||/||T2|| : 6.9866
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 | | 0.645410 |
| 3 1 | 2 1 | 2 | | 0.685960 |
| 3 1 | 3 1 | 3 | | -0.207365 |
| 3 1 | 4 1 | 4 | | 0.208176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164765 4.483472
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 -7.844532113273294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3987 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
||T1||/||T2|| : 7.8390
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 | | 0.740958 |
| 3 1 | 2 1 | 2 | | -0.577231 |
| 3 1 | 3 1 | 3 | | 0.267416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025308
*******************************************************************************
--------------------------
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= 0.711644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3401494833 9.2559382798
2 0.5891518048 16.0316361173
3 0.7116438209 19.3648134313
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.669147184859300
@@ 4 2 -7.420144863433758
@@ 4 3 -7.297652847285890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1491 %
Double Excitation Contribution : 8.8509 %
||T1||/||T2|| : 3.2091
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 | | 0.951082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190944
Printed all double excitations greater than 0.059501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0540 %
Double Excitation Contribution : 97.9460 %
||T1||/||T2|| : 0.1448
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 | | -0.043562 |
| 4 1 | 3 1 | 3 | | -0.133686 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.345786 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370172 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259612 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370173 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.342412 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251362 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.259613 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8898
Printed all single excitations greater than 0.028663
Printed all double excitations greater than 0.197935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1760 %
Double Excitation Contribution : 93.8240 %
||T1||/||T2|| : 0.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.089674 |
| 4 1 | 3 1 | 3 | | 0.228737 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.500403 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.464420 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.263706 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.263702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8158
Printed all single excitations greater than 0.049703
Printed all double excitations greater than 0.193726
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= 0.711644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340149 9.255938
2 0.589152 16.031636
3 0.711644 19.364813
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 -7.297652847285890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1491 %
Double Excitation Contribution : 8.8509 %
||T1||/||T2|| : 3.2091
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 | | 0.951082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190944
Printed all double excitations greater than 0.059501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0540 %
Double Excitation Contribution : 97.9460 %
||T1||/||T2|| : 0.1448
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 | | -0.043562 |
| 4 1 | 3 1 | 3 | | -0.133686 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.345786 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370172 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259612 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370173 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.342412 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251362 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.259613 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8898
Printed all single excitations greater than 0.028663
Printed all double excitations greater than 0.197935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1760 %
Double Excitation Contribution : 93.8240 %
||T1||/||T2|| : 0.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.089674 |
| 4 1 | 3 1 | 3 | | 0.228737 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.500403 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.464420 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.263706 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.263702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8158
Printed all single excitations greater than 0.049703
Printed all double excitations greater than 0.193726
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= 0.589152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340149 9.255938
2 0.589152 16.031636
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 -7.420144863433758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1491 %
Double Excitation Contribution : 8.8509 %
||T1||/||T2|| : 3.2091
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 | | 0.951082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190944
Printed all double excitations greater than 0.059501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0540 %
Double Excitation Contribution : 97.9460 %
||T1||/||T2|| : 0.1448
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 | | -0.043562 |
| 4 1 | 3 1 | 3 | | -0.133686 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.345786 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370172 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259612 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370173 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.342412 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251362 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.259613 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8898
Printed all single excitations greater than 0.028663
Printed all double excitations greater than 0.197935
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340149 9.255938
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 -7.669147184859300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1491 %
Double Excitation Contribution : 8.8509 %
||T1||/||T2|| : 3.2091
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 | | 0.951082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190944
Printed all double excitations greater than 0.059501
*******************************************************************************
--------------------------
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= 0.695785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3400444106 9.2530791066
2 0.5812940227 15.8178149914
3 0.6957847159 18.9332652305
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.669252257545062
@@ 4 2 -7.428002645464564
@@ 4 3 -7.313511952339030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9125 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0875 %
||T1||/||T2|| : 6.8487
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 | | 0.985291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8178 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 | -0.348376 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.375691 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.270386 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.375691 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.357478 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267685 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.270386 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9061
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7418 %
Double Excitation Contribution (+/-): 0.0000 % / 99.2582 %
||T1||/||T2|| : 0.0864
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 | | -0.019360 |
| 4 1 | 2 1 | 2 | | 0.060372 |
| 4 1 | 3 1 | 3 | | 0.058272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.513711 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.334731 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.274185 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.513711 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334731 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.274185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.017225
Printed all double excitations greater than 0.199257
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= 0.695785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340044 9.253079
2 0.581294 15.817815
3 0.695785 18.933265
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 -7.313511952339030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9125 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0875 %
||T1||/||T2|| : 6.8487
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 | | 0.985291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8178 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 | -0.348376 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.375691 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.270386 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.375691 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.357478 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267685 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.270386 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9061
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7418 %
Double Excitation Contribution (+/-): 0.0000 % / 99.2582 %
||T1||/||T2|| : 0.0864
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 | | -0.019360 |
| 4 1 | 2 1 | 2 | | 0.060372 |
| 4 1 | 3 1 | 3 | | 0.058272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.513711 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.334731 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.274185 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.513711 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334731 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.274185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.017225
Printed all double excitations greater than 0.199257
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= 0.581294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340044 9.253079
2 0.581294 15.817815
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 -7.428002645464564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9125 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0875 %
||T1||/||T2|| : 6.8487
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 | | 0.985291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8178 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 | -0.348376 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.375691 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.270386 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.375691 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.357478 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267685 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.270386 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9061
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= 0.340044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340044 9.253079
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 -7.669252257545062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9125 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0875 %
||T1||/||T2|| : 6.8487
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 | | 0.985291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028896
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9729721911
Total MP2 energy: -8.0010742186
Total CC2 energy: -8.0011457003
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1535495 | 4.17829 | 33700.221 | 96.21 |
| ^1A1 | 2 | 0.2478441 | 6.74418 | 54395.486 | 96.41 |
| ^1A1 | 3 | 0.2694529 | 7.33219 | 59138.083 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1352506 | 3.68036 | 29684.076 | 99.50 |
| ^3A1 | 2 | 0.2236442 | 6.08567 | 49084.227 | 99.32 |
| ^3A1 | 3 | 0.2681056 | 7.29552 | 58842.381 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1894572 | 5.15539 | 41581.056 | 95.56 |
| ^1B1 | 2 | 0.2748643 | 7.47944 | 60325.750 | 95.72 |
| ^1B1 | 3 | 0.3530615 | 9.60729 | 77488.036 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1697831 | 4.62003 | 37263.087 | 99.45 |
| ^3B1 | 2 | 0.2657793 | 7.23222 | 58331.822 | 99.02 |
| ^3B1 | 3 | 0.3318836 | 9.03101 | 72840.020 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1894572 | 5.15539 | 41581.056 | 95.56 |
| ^1B2 | 2 | 0.2748643 | 7.47944 | 60325.750 | 95.72 |
| ^1B2 | 3 | 0.3530615 | 9.60729 | 77488.036 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1697831 | 4.62003 | 37263.087 | 99.45 |
| ^3B2 | 2 | 0.2657793 | 7.23222 | 58331.822 | 99.02 |
| ^3B2 | 3 | 0.3318836 | 9.03101 | 72840.020 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3479566 | 9.46838 | 76367.654 | 95.61 |
| ^1A2 | 2 | 0.7020342 | 19.10332 | 154078.696 | 0.06 |
| ^1A2 | 3 | 0.7846523 | 21.35148 | 172211.273 | 51.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3484823 | 9.48269 | 76483.022 | 99.22 |
| ^3A2 | 2 | 0.7018182 | 19.09744 | 154031.285 | 0.00 |
| ^3A2 | 3 | 0.7881280 | 21.44605 | 172974.093 | 85.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8475961938
2 ^1A1 -7.7533016298
3 ^1A1 -7.7316927643
1 ^3A1 -7.8658950963
2 ^3A1 -7.7775015038
3 ^3A1 -7.7330400851
1 ^1B1 -7.8116884664
2 ^1B1 -7.7262813582
3 ^1B1 -7.6480842252
1 ^3B1 -7.8313625814
2 ^3B1 -7.7353663600
3 ^3B1 -7.6692621459
1 ^1B2 -7.8116884664
2 ^1B2 -7.7262813582
3 ^1B2 -7.6480842252
1 ^3B2 -7.8313625814
2 ^3B2 -7.7353663600
3 ^3B2 -7.6692621459
1 ^1A2 -7.6531890649
2 ^1A2 -7.2991115012
3 ^1A2 -7.2164934003
1 ^3A2 -7.6526634070
2 ^3A2 -7.2993275186
3 ^3A2 -7.2130177370
Total SCF energy: -7.9729721911
Total RSTAR energy: -8.0011457003
Total CCSD energy: -8.0092966610
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1450619 | 3.94733 | 31837.398 | 91.35 |
| ^1A1 | 2 | 0.2399845 | 6.53031 | 52670.502 | 92.02 |
| ^1A1 | 3 | 0.2637786 | 7.17778 | 57892.719 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1323833 | 3.60233 | 29054.781 | 98.76 |
| ^3A1 | 2 | 0.2202017 | 5.99199 | 48328.689 | 98.46 |
| ^3A1 | 3 | 0.2624453 | 7.14150 | 57600.095 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1811627 | 4.92969 | 39760.613 | 90.91 |
| ^1B1 | 2 | 0.2684419 | 7.30468 | 58916.188 | 91.61 |
| ^1B1 | 3 | 0.3439117 | 9.35831 | 75479.887 | 91.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1647646 | 4.48347 | 36161.639 | 98.40 |
| ^3B1 | 2 | 0.2607761 | 7.09608 | 57233.731 | 97.99 |
| ^3B1 | 3 | 0.3255292 | 8.85810 | 71445.407 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1811627 | 4.92969 | 39760.613 | 90.91 |
| ^1B2 | 2 | 0.2684419 | 7.30468 | 58916.188 | 91.61 |
| ^1B2 | 3 | 0.3439117 | 9.35831 | 75479.887 | 91.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1647646 | 4.48347 | 36161.639 | 98.40 |
| ^3B2 | 2 | 0.2607761 | 7.09608 | 57233.731 | 97.99 |
| ^3B2 | 3 | 0.3255292 | 8.85810 | 71445.407 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3401495 | 9.25594 | 74654.181 | 91.15 |
| ^1A2 | 2 | 0.5891518 | 16.03164 | 129303.872 | 2.05 |
| ^1A2 | 3 | 0.7116438 | 19.36481 | 156187.762 | 6.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3400444 | 9.25308 | 74631.120 | 97.91 |
| ^3A2 | 2 | 0.5812940 | 15.81781 | 127579.289 | 0.00 |
| ^3A2 | 3 | 0.6957847 | 18.93327 | 152707.091 | 0.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8642347988
2 ^1A1 -7.7693121935
3 ^1A1 -7.7455180224
1 ^3A1 -7.8769133389
2 ^3A1 -7.7890949477
3 ^3A1 -7.7468513172
1 ^1B1 -7.8281339787
2 ^1B1 -7.7408547564
3 ^1B1 -7.6653849870
1 ^3B1 -7.8445321095
2 ^3B1 -7.7485205921
3 ^3B1 -7.6837674327
1 ^1B2 -7.8281339787
2 ^1B2 -7.7408547564
3 ^1B2 -7.6653849870
1 ^3B2 -7.8445321095
2 ^3B2 -7.7485205921
3 ^3B2 -7.6837674327
1 ^1A2 -7.6691471796
2 ^1A2 -7.4201448634
3 ^1A2 -7.2976528470
1 ^3A2 -7.6692522539
2 ^3A2 -7.4280026455
3 ^3A2 -7.3135119523
Total SCF energy: -7.9729721911
Total RSTAR energy: -8.0092966610
Total CC3 energy: -8.0092966682
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1450619 | 3.94733 | 31837.401 | 91.35 |
| ^1A1 | 2 | 0.2399845 | 6.53031 | 52670.502 | 92.02 |
| ^1A1 | 3 | 0.2637786 | 7.17778 | 57892.720 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1323833 | 3.60233 | 29054.780 | 98.76 |
| ^3A1 | 2 | 0.2202017 | 5.99199 | 48328.691 | 98.46 |
| ^3A1 | 3 | 0.2624453 | 7.14150 | 57600.095 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1811627 | 4.92969 | 39760.613 | 90.91 |
| ^1B1 | 2 | 0.2684419 | 7.30468 | 58916.188 | 91.61 |
| ^1B1 | 3 | 0.3439117 | 9.35831 | 75479.887 | 91.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1647646 | 4.48347 | 36161.640 | 98.40 |
| ^3B1 | 2 | 0.2607761 | 7.09608 | 57233.732 | 97.99 |
| ^3B1 | 3 | 0.3255292 | 8.85810 | 71445.408 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1811627 | 4.92969 | 39760.613 | 90.91 |
| ^1B2 | 2 | 0.2684419 | 7.30468 | 58916.188 | 91.61 |
| ^1B2 | 3 | 0.3439117 | 9.35831 | 75479.887 | 91.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1647646 | 4.48347 | 36161.640 | 98.40 |
| ^3B2 | 2 | 0.2607761 | 7.09608 | 57233.732 | 97.99 |
| ^3B2 | 3 | 0.3255292 | 8.85810 | 71445.408 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3401495 | 9.25594 | 74654.182 | 91.15 |
| ^1A2 | 2 | 0.5891518 | 16.03164 | 129303.874 | 2.05 |
| ^1A2 | 3 | 0.7116438 | 19.36481 | 156187.764 | 6.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3400444 | 9.25308 | 74631.121 | 97.91 |
| ^3A2 | 2 | 0.5812940 | 15.81781 | 127579.290 | 0.00 |
| ^3A2 | 3 | 0.6957847 | 18.93327 | 152707.093 | 0.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8642347963
2 ^1A1 -7.7693122016
3 ^1A1 -7.7455180267
1 ^3A1 -7.8769133503
2 ^3A1 -7.7890949463
3 ^3A1 -7.7468513213
1 ^1B1 -7.8281339838
2 ^1B1 -7.7408547616
3 ^1B1 -7.6653849930
1 ^3B1 -7.8445321133
2 ^3B1 -7.7485205963
3 ^3B1 -7.6837674352
1 ^1B2 -7.8281339838
2 ^1B2 -7.7408547616
3 ^1B2 -7.6653849930
1 ^3B2 -7.8445321133
2 ^3B2 -7.7485205963
3 ^3B2 -7.6837674352
1 ^1A2 -7.6691471849
2 ^1A2 -7.4201448634
3 ^1A2 -7.2976528473
1 ^3A2 -7.6692522575
2 ^3A2 -7.4280026455
3 ^3A2 -7.3135119523
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 272.793 43.061
Date and time (Linux) : Wed Oct 9 17:26:40 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 33 seconds
Total wall time used in DALTON: 43.18 seconds
Date and time (Linux) : Wed Oct 9 17:26:40 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink