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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 17:25:53 2019
Host name : nazare076.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 2.200
*******************************************************************
*********** 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 -0.27632876 Isotope 1
1 : 0.00000000 0.00000000 1.92367124 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 -0.2763287607
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.9236712393
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.194376 0.000000 1.000000 0.000000
IC 1.194376 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 423132.39 MHz ( 14.114177 cm-1)
@ Nuclear repulsion energy : 1.363636363636 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 1.09468496 2.78241145 9.28112557
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.29 seconds
Total CPU time used in HERMIT: 0.31 seconds
Total wall time used in HERMIT: 0.06 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.503074 -0.571649 -0.163485 -0.065792
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 17:25:53 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.11 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.91241790808 7.04D-01 -7.91D+00 2 0 0 0
Virial theorem: -V/T = 1.936720
@ MULPOP Li 0.60; H -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.94228219433 1.43D-01 -2.99D-02 2 0 0 0
Virial theorem: -V/T = 1.961686
@ MULPOP Li 0.28; H -0.28;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.94492716731 3.00D-02 -2.64D-03 2 0 0 0
Virial theorem: -V/T = 1.965190
@ MULPOP Li 0.18; H -0.18;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.94518303907 7.17D-03 -2.56D-04 2 0 0 0
Virial theorem: -V/T = 1.965629
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 5 -7.94521014995 1.59D-03 -2.71D-05 2 0 0 0
Virial theorem: -V/T = 1.965697
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 6 -7.94521172305 2.87D-04 -1.57D-06 2 0 0 0
Virial theorem: -V/T = 1.965734
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 7 -7.94521176689 2.32D-05 -4.38D-08 2 0 0 0
Virial theorem: -V/T = 1.965742
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 8 -7.94521176706 2.69D-06 -1.76D-10 2 0 0 0
Virial theorem: -V/T = 1.965743
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 9 -7.94521176707 3.73D-07 -2.61D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.945211767067 3.73D-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 -2.41950534 -0.32032648 0.00543806 0.06748515 0.10790407
0.20503792 0.23441072 0.26424716 0.38805119 0.49425533
0.62914239 0.73383519 0.78606355 0.81275775 1.00322541
1.33053828 1.35282648 1.86906493 2.88271770 3.75992456
4.09917343 4.71995108
2 B1 0.03670596 0.12733892 0.23846250 0.37688398 0.72883357
0.73539729 0.76552556 0.95605107 1.54431016 3.75003831
4.59180006
3 B2 0.03670596 0.12733892 0.23846250 0.37688398 0.72883357
0.73539729 0.76552556 0.95605107 1.54431016 3.75003831
4.59180006
4 A2 0.23441072 0.73383519 0.78606355 3.75992456
E(LUMO) : 0.00543806 au (symmetry 1)
- E(HOMO) : -0.32032648 au (symmetry 1)
------------------------------------------
gap : 0.32576454 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.204 0.026
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.945211767067
@ Nuclear repulsion: 1.363636363636
@ Electronic energy: -9.308848130704
@ Final gradient norm: 0.000000373308
Date and time (Linux) : Wed Oct 9 17:25:53 2019
Host name : nazare076.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 0.9901 -0.0125 -0.0264 0.0094 -0.0525 -0.0920 0.0000
2 Li :s -0.0333 0.9231 0.1351 0.0208 -0.8977 -0.7274 0.0000
3 Li :s -0.0277 -0.1563 -0.3409 1.1839 -1.0464 -0.1145 0.0000
4 Li :s 0.0153 -0.3924 1.1255 -0.9506 2.8653 1.0230 -0.0000
5 Li :pz -0.1422 1.0186 -0.3426 0.3062 0.7410 0.3098 0.0000
6 Li :pz 0.0699 -0.4411 0.1290 1.3200 0.3887 -0.8494 -0.0000
7 Li :pz 0.0554 -0.3856 -0.4094 -1.5358 -0.7008 0.3016 -0.0000
8 Li :dxx 0.0059 -0.0199 0.0235 0.0053 0.0405 0.1426 0.1240
9 Li :dyy 0.0059 -0.0199 0.0235 0.0053 0.0405 0.1426 -0.1240
10 Li :dzz -0.0041 0.0235 0.0206 -0.0455 0.1081 -0.0517 -0.0000
11 Li :dxx 0.0042 -0.0218 -0.0814 -0.0305 -0.2811 -0.4027 -0.5835
12 Li :dyy 0.0042 -0.0218 -0.0814 -0.0305 -0.2811 -0.4027 0.5835
13 Li :dzz 0.0039 -0.0120 -0.0181 0.2897 -0.4139 0.5920 0.0000
14 Li :fxxz 0.0032 -0.0098 -0.0016 -0.0140 -0.0228 0.0849 0.0236
15 Li :fyyz 0.0032 -0.0098 -0.0016 -0.0140 -0.0228 0.0849 -0.0236
16 Li :fzzz 0.0004 0.0011 0.0010 -0.0021 -0.0118 0.0787 0.0000
17 H :s 0.0184 0.8195 -0.1140 0.0924 0.0374 0.2849 -0.0000
18 H :s 0.0298 -0.1773 0.0029 0.2001 -0.1793 -0.0308 0.0000
19 H :s 0.0049 -0.0752 -0.1135 -1.2148 -0.0531 -0.6892 -0.0000
21 H :pz -0.0082 -0.0098 0.0047 -0.0170 0.0646 -0.1056 0.0000
24 H :dzz -0.0004 0.0054 0.0000 -0.0068 0.0011 0.0163 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0216 0.1151 -0.0950 0.1526 0.0000
2 Li :s 0.0981 -0.5785 -0.1088 0.5073 0.0000
3 Li :s -5.3348 0.9110 7.5384 2.2914 0.0000
4 Li :s 0.5066 -1.8087 0.2850 -0.6228 -0.0000
5 Li :pz 0.5787 0.2951 4.2159 1.2265 0.0000
6 Li :pz -4.7931 -0.2320 0.7612 0.9638 -0.0000
7 Li :pz 0.8280 -0.0048 -1.8153 -0.7615 -0.0000
8 Li :dxx -0.0757 -0.1077 0.1786 -0.4848 0.6053
9 Li :dyy -0.0757 -0.1077 0.1786 -0.4848 -0.6053
10 Li :dzz 0.1321 -0.4398 -0.0742 0.4036 -0.0000
11 Li :dxx 0.3241 0.6631 -0.6102 0.2223 -0.3889
12 Li :dyy 0.3241 0.6631 -0.6102 0.2223 0.3889
13 Li :dzz -1.3317 1.0493 1.2063 -0.0526 0.0000
14 Li :fxxz -0.0284 0.1258 0.3554 -0.0351 -0.2806
15 Li :fyyz -0.0284 0.1258 0.3554 -0.0351 0.2806
16 Li :fzzz -0.0534 0.0750 0.2940 -0.1236 0.0000
17 H :s 0.6552 -0.3509 -0.3402 0.0554 -0.0000
18 H :s -1.0058 0.7808 1.3181 0.8777 -0.0000
19 H :s 6.8535 -1.0703 -10.5458 -3.1172 -0.0000
20 H :pz -0.0021 0.0183 -0.0299 -0.0268 -0.0000
21 H :pz 0.0173 -0.1691 -0.0599 0.2931 0.0000
22 H :dxx 0.0320 -0.0166 -0.0405 -0.0448 0.0040
23 H :dyy 0.0320 -0.0166 -0.0405 -0.0448 -0.0040
24 H :dzz 0.0327 -0.0140 -0.0361 -0.0548 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3500 -0.2996 0.2039 -3.6009 -0.1632 0.8490 0.0000
2 Li :px -0.4880 -1.6157 0.0823 4.0561 0.0393 -0.5551 -0.0000
3 Li :px 1.0149 1.2449 -0.1494 0.6212 0.0777 -0.2978 0.0000
4 Li :dxz 0.0243 -0.0153 -0.2979 0.0890 0.6943 1.4079 0.0000
5 Li :dxz -0.0917 0.1851 1.1513 0.0013 -0.5676 -0.7417 -0.0000
6 Li :fxxx 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 -0.2041
7 Li :fxyy 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 0.6124
8 Li :fxzz 0.0207 0.0526 -0.0653 -0.2139 -0.5834 0.4868 0.0000
9 H :px 0.0019 -0.0022 0.0018 -0.0088 -0.0228 0.0443 -0.0000
10 H :px -0.0032 -0.0103 0.0916 0.0005 0.2810 -0.3777 -0.0000
11 H :dxz 0.0003 -0.0023 -0.0124 0.0082 -0.0019 0.0289 0.0000
Orbital 8 9 10
1 Li :px -5.6093 -4.4202 1.8976
2 Li :px 1.4520 2.5024 -0.8775
3 Li :px 2.5745 1.6505 -0.7588
4 Li :dxz 0.1290 -1.5263 0.2922
5 Li :dxz -0.0141 0.2523 -0.1927
6 Li :fxxx 0.4255 0.1221 -0.0711
7 Li :fxyy 0.4255 0.1221 -0.0711
8 Li :fxzz 0.4699 -0.5964 -0.0667
9 H :px 0.0136 -0.1431 -0.3832
10 H :px -0.1753 2.3557 0.0298
11 H :dxz -0.0044 -0.0141 0.9946
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3500 -0.2996 0.2039 -3.6009 -0.1632 0.8490 0.0000
2 Li :py -0.4880 -1.6157 0.0823 4.0561 0.0393 -0.5551 -0.0000
3 Li :py 1.0149 1.2449 -0.1494 0.6212 0.0777 -0.2978 0.0000
4 Li :dyz 0.0243 -0.0153 -0.2979 0.0890 0.6943 1.4079 0.0000
5 Li :dyz -0.0917 0.1851 1.1513 0.0013 -0.5676 -0.7417 -0.0000
6 Li :fxxy 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 0.6124
7 Li :fyyy 0.0160 0.0575 0.0107 -0.1965 0.1421 -0.1063 -0.2041
8 Li :fyzz 0.0207 0.0526 -0.0653 -0.2139 -0.5834 0.4868 0.0000
9 H :py 0.0019 -0.0022 0.0018 -0.0088 -0.0228 0.0443 -0.0000
10 H :py -0.0032 -0.0103 0.0916 0.0005 0.2810 -0.3777 -0.0000
11 H :dyz 0.0003 -0.0023 -0.0124 0.0082 -0.0019 0.0289 0.0000
Orbital 8 9 10
1 Li :py -5.6093 -4.4202 1.8976
2 Li :py 1.4520 2.5024 -0.8775
3 Li :py 2.5745 1.6505 -0.7588
4 Li :dyz 0.1290 -1.5263 0.2922
5 Li :dyz -0.0141 0.2523 -0.1927
6 Li :fxxy 0.4255 0.1221 -0.0711
7 Li :fyyy 0.4255 0.1221 -0.0711
8 Li :fyzz 0.4699 -0.5964 -0.0667
9 H :py 0.0136 -0.1431 -0.3832
10 H :py -0.1753 2.3557 0.0298
11 H :dyz -0.0044 -0.0141 0.9946
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2480 -1.2106 -0.8104 -0.2028
2 Li :dxy 1.1669 0.7778 0.4632 0.0769
3 Li :fxyz -0.0471 0.5611 -0.8327 -0.2120
4 H :dxy 0.0051 -0.0081 0.0239 1.0395
Total CPU time used in SIRIUS : 0.30 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 17:25:53 2019
Host name : nazare076.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 -2.4195
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -7.9737869640426844
Iter. 1: Coupled cluster CC2 energy : -7.9737848646108889
Iter. 2: Coupled cluster CC2 energy : -7.9738469351063745
Iter. 3: Coupled cluster CC2 energy : -7.9738492425450973
Iter. 4: Coupled cluster CC2 energy : -7.9738481923466891
Iter. 5: Coupled cluster CC2 energy : -7.9738485801678811
Iter. 6: Coupled cluster CC2 energy : -7.9738486043423178
Iter. 7: Coupled cluster CC2 energy : -7.9738485990619612
CC2 energy converged to within 0.10D-07 is -7.973848599062
Final 2-norm of the CC vector function: 1.29917255D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9452117671
Total MP2 energy: -7.9737869640
Total CC2 energy: -7.9738485991
+--------------------------------------------+
! 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 0.1562168829 4.2508776215
2 0.2504911935 6.8162121065
3 0.2730997899 7.4314233102
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.817631716130659
@@ 1 2 -7.723357405600678
@@ 1 3 -7.700748809178389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3712 %
Double Excitation Contribution : 3.6288 %
||T1||/||T2|| : 5.1534
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 | | 0.891116 |
| 1 1 | 2 1 | 2 | | -0.202499 |
| 1 1 | 3 1 | 3 | | -0.330741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074566 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095386 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.072861 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.064674 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.061600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196338
Printed all double excitations greater than 0.038099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3026 %
Double Excitation Contribution : 3.6974 %
||T1||/||T2|| : 5.1035
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 | | 0.901912 |
| 1 1 | 3 1 | 3 | | -0.354080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054813 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.093061 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.050805 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.056964 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086493 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.056787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196268
Printed all double excitations greater than 0.038457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9770 %
Double Excitation Contribution : 4.0230 %
||T1||/||T2|| : 4.8844
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 | | 0.395058 |
| 1 1 | 2 1 | 2 | | 0.286419 |
| 1 1 | 3 1 | 3 | | 0.828365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.043737 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.080106 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.080205 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.067188 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.068901 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.061557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040115
--------------------------
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 0.1378298622 3.7505413372
2 0.2266765342 6.1681822644
3 0.2722281730 7.4077054088
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.836018736814973
@@ 1 2 -7.747172064829950
@@ 1 3 -7.701620426043290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5079 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4921 %
||T1||/||T2|| : 14.2202
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 | | 0.843671 |
| 1 1 | 2 1 | 2 | | -0.358957 |
| 1 1 | 3 1 | 3 | | -0.266885 |
| 1 1 | 4 1 | 4 | | -0.213141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026024 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028404 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.027892 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014224 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3094 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6906 %
||T1||/||T2|| : 11.9914
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 | | 0.293630 |
| 1 1 | 2 1 | 2 | | 0.792989 |
| 1 1 | 3 1 | 3 | | -0.394455 |
| 1 1 | 6 1 | 6 | | 0.285270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045153 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017467 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.017865 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021958 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.027911 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.026504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.016621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9859 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0141 %
||T1||/||T2|| : 9.8796
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 | | 0.421852 |
| 1 1 | 2 1 | 2 | | 0.234242 |
| 1 1 | 3 1 | 3 | | 0.836701 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040339 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030015 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024440 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.025566 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040671 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032613 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.032207 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020141
*******************************************************************************
--------------------------
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 0.1929146074 5.2494735007
2 0.2787005140 7.5838267647
3 0.3570316051 9.7153241809
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.780933991698023
@@ 2 2 -7.695148085109244
@@ 2 3 -7.616816993983633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6546 %
Double Excitation Contribution : 4.3454 %
||T1||/||T2|| : 4.6918
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 | | 0.815463 |
| 2 1 | 2 1 | 2 | | -0.513492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075311 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085132 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.071460 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068369 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060311 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047371 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043703 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7567 %
Double Excitation Contribution : 4.2433 %
||T1||/||T2|| : 4.7504
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 | | 0.532360 |
| 2 1 | 2 1 | 2 | | 0.792608 |
| 2 1 | 4 1 | 4 | | 0.200303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051251 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070577 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.056382 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.064907 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071935 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.068586 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061436 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.062428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2040 %
Double Excitation Contribution : 3.7960 %
||T1||/||T2|| : 5.0343
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 | | 0.966521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060218 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083748 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064991 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.090276 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042813 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.065948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196167
Printed all double excitations greater than 0.038967
*******************************************************************************
--------------------------
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 0.1712809216 4.6607909645
2 0.2686716654 7.3109279127
3 0.3376659249 9.1883572172
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.802567677497438
@@ 2 2 -7.705176933693719
@@ 2 3 -7.636182674156122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4697 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5303 %
||T1||/||T2|| : 13.6956
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 | | 0.717842 |
| 2 1 | 2 1 | 2 | | -0.602227 |
| 2 1 | 3 1 | 3 | | 0.274986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022565 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029324 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022668 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.026550 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023531 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016043 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.015269 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0092 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9908 %
||T1||/||T2|| : 9.9964
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 | | 0.680947 |
| 2 1 | 2 1 | 2 | | 0.653366 |
| 2 1 | 3 1 | 3 | | -0.210033 |
| 2 1 | 4 1 | 4 | | 0.218995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032335 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040814 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030337 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035752 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027203 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024112 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.029822 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.020758 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.023583 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.019914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2632 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7368 %
||T1||/||T2|| : 11.6072
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 | | 0.353375 |
| 2 1 | 3 1 | 3 | | 0.918006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020589 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018191 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.019565 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032176 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035287 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029034 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.027789 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017167
*******************************************************************************
--------------------------
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 0.1929146074 5.2494735007
2 0.2787005140 7.5838267647
3 0.3570316051 9.7153241809
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.780933991698023
@@ 3 2 -7.695148085109242
@@ 3 3 -7.616816993983634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6546 %
Double Excitation Contribution : 4.3454 %
||T1||/||T2|| : 4.6918
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 | | 0.815463 |
| 3 1 | 2 1 | 2 | | -0.513492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075311 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085132 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.071460 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068369 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060311 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047371 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043703 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7567 %
Double Excitation Contribution : 4.2433 %
||T1||/||T2|| : 4.7504
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 | | 0.532360 |
| 3 1 | 2 1 | 2 | | 0.792608 |
| 3 1 | 4 1 | 4 | | 0.200303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051251 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070577 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.056382 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.064907 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071935 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.068586 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061436 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.062428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2040 %
Double Excitation Contribution : 3.7960 %
||T1||/||T2|| : 5.0343
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 | | 0.966521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060218 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083748 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064991 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.090276 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042813 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.065948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196167
Printed all double excitations greater than 0.038967
*******************************************************************************
--------------------------
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 0.1712809216 4.6607909645
2 0.2686716654 7.3109279127
3 0.3376659249 9.1883572172
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.802567677497438
@@ 3 2 -7.705176933693717
@@ 3 3 -7.636182674156122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4697 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5303 %
||T1||/||T2|| : 13.6956
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 | | 0.717842 |
| 3 1 | 2 1 | 2 | | -0.602227 |
| 3 1 | 3 1 | 3 | | 0.274986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022565 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029324 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022668 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.026550 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023531 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016043 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.015269 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0092 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9908 %
||T1||/||T2|| : 9.9964
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 | | 0.680947 |
| 3 1 | 2 1 | 2 | | 0.653366 |
| 3 1 | 3 1 | 3 | | -0.210033 |
| 3 1 | 4 1 | 4 | | 0.218995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032335 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040814 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030337 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035752 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027203 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024112 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.029822 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.020758 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.023583 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.019914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2632 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7368 %
||T1||/||T2|| : 11.6072
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 | | 0.353375 |
| 3 1 | 3 1 | 3 | | 0.918006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020589 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018191 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.019565 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032176 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035287 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029034 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.027789 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017167
*******************************************************************************
--------------------------
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 0.3517836278 9.5725194556
2 0.7142590562 19.4359776029
3 0.7891054567 21.4726517656
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.622064971235259
@@ 4 2 -7.259589542891907
@@ 4 3 -7.184743142318569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6549 %
Double Excitation Contribution : 4.3451 %
||T1||/||T2|| : 4.6920
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 | | 0.974503 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.080217 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.091276 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.084664 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.076595 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.068890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.041690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0548 %
Double Excitation Contribution : 99.9452 %
||T1||/||T2|| : 0.0234
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 | | 0.022692 |
| 4 1 | 3 1 | 3 | | 0.004879 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004682
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6185 %
Double Excitation Contribution : 20.3815 %
||T1||/||T2|| : 1.9765
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 | | 0.634749 |
| 4 1 | 3 1 | 3 | | 0.621415 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.263847 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.263890 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.119066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.178458
Printed all double excitations greater than 0.090292
*******************************************************************************
--------------------------
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 0.3522541320 9.5853225260
2 0.7140648834 19.4306938940
3 0.7894095421 21.4809263482
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.621594467038964
@@ 4 2 -7.259783715627652
@@ 4 3 -7.184439056996509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2270 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7730 %
||T1||/||T2|| : 11.3296
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 | | 0.991489 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033867 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.041316 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.034302 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.037083 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.034427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4307 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 : 21.4809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5839 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4161 %
||T1||/||T2|| : 8.3437
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 | | -0.575728 |
| 4 1 | 3 1 | 3 | | -0.805060 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060419 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.060430 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.028183 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.025011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023800
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.9738485990619612
Iter. 1: Coupled cluster CCSD energy : -7.9793586617550449
Iter. 2: Coupled cluster CCSD energy : -7.9820133595269169
Iter. 3: Coupled cluster CCSD energy : -7.9820820092952927
Iter. 4: Coupled cluster CCSD energy : -7.9821184595265828
Iter. 5: Coupled cluster CCSD energy : -7.9821160626284913
Iter. 6: Coupled cluster CCSD energy : -7.9821166248888673
Iter. 7: Coupled cluster CCSD energy : -7.9821186460546718
Iter. 8: Coupled cluster CCSD energy : -7.9821189826631604
Iter. 9: Coupled cluster CCSD energy : -7.9821188794662001
Iter. 10: Coupled cluster CCSD energy : -7.9821188356919723
Iter. 11: Coupled cluster CCSD energy : -7.9821188270176933
CCSD energy converged to within 0.10D-07 is -7.982118827018
Final 2-norm of the CC vector function: 8.08206859D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9452117671
Total RSTAR energy: -7.9738485991
Total CCSD energy: -7.9821188270
+--------------------------------------------+
! 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 0.1477942101 4.0216850338
2 0.2425626624 6.6004658024
3 0.2675110583 7.2793461880
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.834324616965005
@@ 1 2 -7.739556164585020
@@ 1 3 -7.714607768711334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5696 %
Double Excitation Contribution : 8.4304 %
||T1||/||T2|| : 3.2957
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 | | 0.863913 |
| 1 1 | 2 1 | 2 | | -0.208330 |
| 1 1 | 3 1 | 3 | | -0.325088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091138 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130984 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.111702 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.110806 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.110126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.191384
Printed all double excitations greater than 0.058070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9270 %
Double Excitation Contribution : 8.0730 %
||T1||/||T2|| : 3.3745
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 | | 0.871494 |
| 1 1 | 3 1 | 3 | | -0.363155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077887 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114900 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090067 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.137427 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191757
Printed all double excitations greater than 0.056826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2284 %
Double Excitation Contribution : 7.7716 %
||T1||/||T2|| : 3.4449
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 | | 0.400380 |
| 1 1 | 2 1 | 2 | | 0.291069 |
| 1 1 | 3 1 | 3 | | 0.800913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085890 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.055788 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.103439 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.093136 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.103667 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.103208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192071
Printed all double excitations greater than 0.055755
--------------------------
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 0.1351616408 3.6779353393
2 0.2230359842 6.0691178599
3 0.2665220181 7.2524330351
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.846957186181224
@@ 1 2 -7.759082842774144
@@ 1 3 -7.715596808911713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7920 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2080 %
||T1||/||T2|| : 9.0434
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 | | 0.851186 |
| 1 1 | 2 1 | 2 | | -0.335572 |
| 1 1 | 3 1 | 3 | | -0.281504 |
| 1 1 | 4 1 | 4 | | -0.200715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036355 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039183 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046113 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050135 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4411 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5589 %
||T1||/||T2|| : 7.9465
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 | | 0.239900 |
| 1 1 | 2 1 | 2 | | 0.808568 |
| 1 1 | 3 1 | 3 | | -0.395669 |
| 1 1 | 6 1 | 6 | | 0.280267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057583 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029411 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025083 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035245 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.039357 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045025 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025239 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.026648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9152 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0848 %
||T1||/||T2|| : 6.8531
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 | | 0.426484 |
| 1 1 | 2 1 | 2 | | 0.252368 |
| 1 1 | 3 1 | 3 | | 0.823785 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043407 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042732 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032023 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035316 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030339 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051938 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046439 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.052130 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.051601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028878
*******************************************************************************
--------------------------
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 0.1845793621 5.0226599396
2 0.2723610299 7.4113206279
3 0.3476447750 9.4598955400
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.797539464906293
@@ 2 2 -7.709757797137498
@@ 2 3 -7.634474052058864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0420 %
Double Excitation Contribution : 8.9580 %
||T1||/||T2|| : 3.1880
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 | | 0.784946 |
| 2 1 | 2 1 | 2 | | -0.513495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7059 %
Double Excitation Contribution : 8.2941 %
||T1||/||T2|| : 3.3252
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 | | 0.540748 |
| 2 1 | 2 1 | 2 | | 0.761195 |
| 2 1 | 4 1 | 4 | | 0.197270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3350 %
Double Excitation Contribution : 8.6650 %
||T1||/||T2|| : 3.2466
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 | | 0.937999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091597 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.125400 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102003 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.141862 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.118347 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.069631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191139
Printed all double excitations greater than 0.058873
*******************************************************************************
--------------------------
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 0.1665190079 4.5312127030
2 0.2637683360 7.1775015332
3 0.3310522059 9.0083887686
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.815599819090909
@@ 2 2 -7.718350491022979
@@ 2 3 -7.651066621106239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5503 %
||T1||/||T2|| : 7.9688
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 | | 0.721088 |
| 2 1 | 2 1 | 2 | | -0.597291 |
| 2 1 | 3 1 | 3 | | 0.264403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9960 %
||T1||/||T2|| : 7.0072
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 | | 0.667650 |
| 2 1 | 2 1 | 2 | | 0.662001 |
| 2 1 | 3 1 | 3 | | -0.200004 |
| 2 1 | 4 1 | 4 | | 0.221589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1063 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8937 %
||T1||/||T2|| : 7.1976
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 | | 0.329052 |
| 2 1 | 3 1 | 3 | | 0.920882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028335 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049360 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054620 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046365 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.051452 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027523
*******************************************************************************
--------------------------
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 0.1845793621 5.0226599396
2 0.2723610299 7.4113206279
3 0.3476447750 9.4598955400
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.797539464906293
@@ 3 2 -7.709757797137498
@@ 3 3 -7.634474052058863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0420 %
Double Excitation Contribution : 8.9580 %
||T1||/||T2|| : 3.1880
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 | | 0.784946 |
| 3 1 | 2 1 | 2 | | -0.513495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7059 %
Double Excitation Contribution : 8.2941 %
||T1||/||T2|| : 3.3252
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 | | 0.540748 |
| 3 1 | 2 1 | 2 | | 0.761195 |
| 3 1 | 4 1 | 4 | | 0.197270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3350 %
Double Excitation Contribution : 8.6650 %
||T1||/||T2|| : 3.2466
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 | | 0.937999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091597 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.125400 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102003 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.141862 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.118347 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.069631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191139
Printed all double excitations greater than 0.058873
*******************************************************************************
--------------------------
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 0.1665190079 4.5312127030
2 0.2637683360 7.1775015332
3 0.3310522059 9.0083887686
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.815599819090910
@@ 3 2 -7.718350491022979
@@ 3 3 -7.651066621106239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5503 %
||T1||/||T2|| : 7.9688
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 | | 0.721088 |
| 3 1 | 2 1 | 2 | | -0.597291 |
| 3 1 | 3 1 | 3 | | 0.264403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9960 %
||T1||/||T2|| : 7.0072
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 | | 0.667650 |
| 3 1 | 2 1 | 2 | | 0.662001 |
| 3 1 | 3 1 | 3 | | -0.200004 |
| 3 1 | 4 1 | 4 | | 0.221589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1063 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8937 %
||T1||/||T2|| : 7.1976
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 | | 0.329052 |
| 3 1 | 3 1 | 3 | | 0.920882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028335 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049360 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054620 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046365 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.051452 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027523
*******************************************************************************
--------------------------
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 0.3438502113 9.3566402109
2 0.5944418711 16.1755861444
3 0.7193977192 19.5758077367
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.638268615696876
@@ 4 2 -7.387676955938160
@@ 4 3 -7.262721107825509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1942 %
Double Excitation Contribution : 8.8058 %
||T1||/||T2|| : 3.2181
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 | | 0.951048 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101286 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.122733 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108921 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.124674 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.119665 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.062478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.190991
Printed all double excitations greater than 0.059349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5354 %
Double Excitation Contribution : 97.4646 %
||T1||/||T2|| : 0.1613
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 | | -0.049721 |
| 4 1 | 2 1 | 2 | | -0.039035 |
| 4 1 | 3 1 | 3 | | -0.146002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.316309 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.365193 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.237512 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.365195 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.369546 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.249890 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.237513 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.249890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8754
Printed all single excitations greater than 0.031846
Printed all double excitations greater than 0.197448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7964 %
Double Excitation Contribution : 92.2036 %
||T1||/||T2|| : 0.2908
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 | | 0.113441 |
| 4 1 | 3 1 | 3 | | 0.251597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.484496 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.208780 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.208704 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.434670 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.235822 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.201724 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.235815 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.201726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8829
Printed all single excitations greater than 0.055844
Printed all double excitations greater than 0.192045
*******************************************************************************
--------------------------
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 0.3437721094 9.3545149484
2 0.5863897487 15.9564767494
3 0.7048158368 19.1790145311
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.638346717658989
@@ 4 2 -7.395729078291770
@@ 4 3 -7.277302990266246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0710 %
||T1||/||T2|| : 6.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985065 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051488 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062639 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054748 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.063853 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061864 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.031854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9565 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 | -0.319207 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.371542 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.247178 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.371542 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.386057 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.265283 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.247178 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.265283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8888
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8584 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1416 %
||T1||/||T2|| : 0.0930
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 | | -0.018635 |
| 4 1 | 2 1 | 2 | | 0.067103 |
| 4 1 | 3 1 | 3 | | 0.061072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.510173 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.310365 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.304699 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.510173 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.310365 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.304699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.018529
Printed all double excitations greater than 0.199140
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.9821188270176933
Iter. 1: Coupled cluster CC3 energy : -7.9821188346969469
CC3 energy converged to within 0.10D-07 is -7.982118834697
Final 2-norm of the CC vector function: 2.38851871D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9452117671
Total RSTAR energy: -7.9821188270
Total CC3 energy: -7.9821188347
+--------------------------------------------+
! 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= 0.267511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1477942190 4.0216852759
2 0.2425626614 6.6004657732
3 0.2675110612 7.2793462667
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.834324615746940
@@ 1 2 -7.739556173340327
@@ 1 3 -7.714607773498680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5696 %
Double Excitation Contribution : 8.4304 %
||T1||/||T2|| : 3.2957
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 | | 0.863913 |
| 1 1 | 2 1 | 2 | | -0.208330 |
| 1 1 | 3 1 | 3 | | -0.325088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091138 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130984 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.111702 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.110806 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.110126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.191384
Printed all double excitations greater than 0.058070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9270 %
Double Excitation Contribution : 8.0730 %
||T1||/||T2|| : 3.3745
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 | | 0.871494 |
| 1 1 | 3 1 | 3 | | -0.363155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077887 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114900 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090067 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.137427 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191757
Printed all double excitations greater than 0.056826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2284 %
Double Excitation Contribution : 7.7716 %
||T1||/||T2|| : 3.4449
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 | | 0.400380 |
| 1 1 | 2 1 | 2 | | 0.291069 |
| 1 1 | 3 1 | 3 | | 0.800913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085890 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.055788 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.103439 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.093136 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.103667 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.103208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192071
Printed all double excitations greater than 0.055755
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= 0.267511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147794 4.021685
2 0.242563 6.600466
3 0.267511 7.279346
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 -7.714607773498679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5696 %
Double Excitation Contribution : 8.4304 %
||T1||/||T2|| : 3.2957
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 | | 0.863913 |
| 1 1 | 2 1 | 2 | | -0.208330 |
| 1 1 | 3 1 | 3 | | -0.325088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091138 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130984 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.111702 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.110806 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.110126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.191384
Printed all double excitations greater than 0.058070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9270 %
Double Excitation Contribution : 8.0730 %
||T1||/||T2|| : 3.3745
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 | | 0.871494 |
| 1 1 | 3 1 | 3 | | -0.363155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077887 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114900 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090067 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.137427 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191757
Printed all double excitations greater than 0.056826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2284 %
Double Excitation Contribution : 7.7716 %
||T1||/||T2|| : 3.4449
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 | | 0.400380 |
| 1 1 | 2 1 | 2 | | 0.291069 |
| 1 1 | 3 1 | 3 | | 0.800913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085890 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.055788 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.103439 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.093136 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.103667 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.103208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192071
Printed all double excitations greater than 0.055755
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= 0.242563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147794 4.021685
2 0.242563 6.600466
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 -7.739556173340327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5696 %
Double Excitation Contribution : 8.4304 %
||T1||/||T2|| : 3.2957
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 | | 0.863913 |
| 1 1 | 2 1 | 2 | | -0.208330 |
| 1 1 | 3 1 | 3 | | -0.325088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091138 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130984 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.111702 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.110806 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.110126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.191384
Printed all double excitations greater than 0.058070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9270 %
Double Excitation Contribution : 8.0730 %
||T1||/||T2|| : 3.3745
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 | | 0.871494 |
| 1 1 | 3 1 | 3 | | -0.363155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077887 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114900 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090067 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.137427 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191757
Printed all double excitations greater than 0.056826
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147794 4.021685
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 -7.834324615746940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5696 %
Double Excitation Contribution : 8.4304 %
||T1||/||T2|| : 3.2957
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 | | 0.863913 |
| 1 1 | 2 1 | 2 | | -0.208330 |
| 1 1 | 3 1 | 3 | | -0.325088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091138 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130984 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.111702 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.110806 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.110126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.191384
Printed all double excitations greater than 0.058070
--------------------------
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= 0.266522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1351616369 3.6779352318
2 0.2230359926 6.0691180870
3 0.2665220206 7.2524331038
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.846957197810490
@@ 1 2 -7.759082842107902
@@ 1 3 -7.715596814064427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7920 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2080 %
||T1||/||T2|| : 9.0434
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 | | 0.851186 |
| 1 1 | 2 1 | 2 | | -0.335572 |
| 1 1 | 3 1 | 3 | | -0.281504 |
| 1 1 | 4 1 | 4 | | -0.200715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036355 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039183 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046113 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050135 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4411 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5589 %
||T1||/||T2|| : 7.9465
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 | | 0.239900 |
| 1 1 | 2 1 | 2 | | 0.808568 |
| 1 1 | 3 1 | 3 | | -0.395669 |
| 1 1 | 6 1 | 6 | | 0.280267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057583 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029411 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025083 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035245 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.039357 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045025 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025239 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.026648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9152 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0848 %
||T1||/||T2|| : 6.8531
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 | | 0.426484 |
| 1 1 | 2 1 | 2 | | 0.252368 |
| 1 1 | 3 1 | 3 | | 0.823785 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043407 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042732 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032023 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035316 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030339 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051938 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046439 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.052130 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.051601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028878
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= 0.266522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135162 3.677935
2 0.223036 6.069118
3 0.266522 7.252433
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 -7.715596814064427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7920 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2080 %
||T1||/||T2|| : 9.0434
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 | | 0.851186 |
| 1 1 | 2 1 | 2 | | -0.335572 |
| 1 1 | 3 1 | 3 | | -0.281504 |
| 1 1 | 4 1 | 4 | | -0.200715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036355 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039183 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046113 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050135 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4411 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5589 %
||T1||/||T2|| : 7.9465
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 | | 0.239900 |
| 1 1 | 2 1 | 2 | | 0.808568 |
| 1 1 | 3 1 | 3 | | -0.395669 |
| 1 1 | 6 1 | 6 | | 0.280267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057583 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029411 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025083 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035245 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.039357 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045025 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025239 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.026648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9152 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0848 %
||T1||/||T2|| : 6.8531
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 | | 0.426484 |
| 1 1 | 2 1 | 2 | | 0.252368 |
| 1 1 | 3 1 | 3 | | 0.823785 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043407 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042732 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032023 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035316 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030339 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051938 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046439 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.052130 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.051601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028878
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= 0.223036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135162 3.677935
2 0.223036 6.069118
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 -7.759082842107902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7920 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2080 %
||T1||/||T2|| : 9.0434
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 | | 0.851186 |
| 1 1 | 2 1 | 2 | | -0.335572 |
| 1 1 | 3 1 | 3 | | -0.281504 |
| 1 1 | 4 1 | 4 | | -0.200715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036355 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039183 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046113 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050135 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4411 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5589 %
||T1||/||T2|| : 7.9465
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 | | 0.239900 |
| 1 1 | 2 1 | 2 | | 0.808568 |
| 1 1 | 3 1 | 3 | | -0.395669 |
| 1 1 | 6 1 | 6 | | 0.280267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057583 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029411 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025083 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035245 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.039357 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045025 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025239 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.026648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024971
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135162 3.677935
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 -7.846957197810490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7920 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2080 %
||T1||/||T2|| : 9.0434
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 | | 0.851186 |
| 1 1 | 2 1 | 2 | | -0.335572 |
| 1 1 | 3 1 | 3 | | -0.281504 |
| 1 1 | 4 1 | 4 | | -0.200715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036355 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039183 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046113 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050135 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021982
*******************************************************************************
--------------------------
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= 0.347645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1845793641 5.0226599925
2 0.2723610318 7.4113206800
3 0.3476447761 9.4598955701
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.797539470642604
@@ 2 2 -7.709757802902723
@@ 2 3 -7.634474058632863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0420 %
Double Excitation Contribution : 8.9580 %
||T1||/||T2|| : 3.1880
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 | | 0.784946 |
| 2 1 | 2 1 | 2 | | -0.513495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7059 %
Double Excitation Contribution : 8.2941 %
||T1||/||T2|| : 3.3252
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 | | 0.540748 |
| 2 1 | 2 1 | 2 | | 0.761195 |
| 2 1 | 4 1 | 4 | | 0.197270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3350 %
Double Excitation Contribution : 8.6650 %
||T1||/||T2|| : 3.2466
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 | | 0.937999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091597 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.125400 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102003 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.141862 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.118347 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.069631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191139
Printed all double excitations greater than 0.058873
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= 0.347645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184579 5.022660
2 0.272361 7.411321
3 0.347645 9.459896
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 -7.634474058632863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0420 %
Double Excitation Contribution : 8.9580 %
||T1||/||T2|| : 3.1880
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 | | 0.784946 |
| 2 1 | 2 1 | 2 | | -0.513495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7059 %
Double Excitation Contribution : 8.2941 %
||T1||/||T2|| : 3.3252
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 | | 0.540748 |
| 2 1 | 2 1 | 2 | | 0.761195 |
| 2 1 | 4 1 | 4 | | 0.197270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3350 %
Double Excitation Contribution : 8.6650 %
||T1||/||T2|| : 3.2466
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 | | 0.937999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091597 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.125400 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102003 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.141862 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.118347 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.069631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191139
Printed all double excitations greater than 0.058873
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= 0.272361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184579 5.022660
2 0.272361 7.411321
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 -7.709757802902723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0420 %
Double Excitation Contribution : 8.9580 %
||T1||/||T2|| : 3.1880
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 | | 0.784946 |
| 2 1 | 2 1 | 2 | | -0.513495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7059 %
Double Excitation Contribution : 8.2941 %
||T1||/||T2|| : 3.3252
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 | | 0.540748 |
| 2 1 | 2 1 | 2 | | 0.761195 |
| 2 1 | 4 1 | 4 | | 0.197270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057599
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184579 5.022660
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 -7.797539470642604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0420 %
Double Excitation Contribution : 8.9580 %
||T1||/||T2|| : 3.1880
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 | | 0.784946 |
| 2 1 | 2 1 | 2 | | -0.513495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059860
*******************************************************************************
--------------------------
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= 0.331052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1665190109 4.5312127845
2 0.2637683384 7.1775015988
3 0.3310522099 9.0083888785
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.815599823774433
@@ 2 2 -7.718350496289966
@@ 2 3 -7.651066624747074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5503 %
||T1||/||T2|| : 7.9688
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 | | 0.721088 |
| 2 1 | 2 1 | 2 | | -0.597291 |
| 2 1 | 3 1 | 3 | | 0.264403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9960 %
||T1||/||T2|| : 7.0072
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 | | 0.667650 |
| 2 1 | 2 1 | 2 | | 0.662001 |
| 2 1 | 3 1 | 3 | | -0.200004 |
| 2 1 | 4 1 | 4 | | 0.221589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1063 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8937 %
||T1||/||T2|| : 7.1976
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 | | 0.329052 |
| 2 1 | 3 1 | 3 | | 0.920882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028335 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049360 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054620 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046365 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.051452 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027523
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= 0.331052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166519 4.531213
2 0.263768 7.177502
3 0.331052 9.008389
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 -7.651066624747074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5503 %
||T1||/||T2|| : 7.9688
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 | | 0.721088 |
| 2 1 | 2 1 | 2 | | -0.597291 |
| 2 1 | 3 1 | 3 | | 0.264403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9960 %
||T1||/||T2|| : 7.0072
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 | | 0.667650 |
| 2 1 | 2 1 | 2 | | 0.662001 |
| 2 1 | 3 1 | 3 | | -0.200004 |
| 2 1 | 4 1 | 4 | | 0.221589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1063 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8937 %
||T1||/||T2|| : 7.1976
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 | | 0.329052 |
| 2 1 | 3 1 | 3 | | 0.920882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028335 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049360 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054620 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046365 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.051452 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027523
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= 0.263768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166519 4.531213
2 0.263768 7.177502
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 -7.718350496289967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5503 %
||T1||/||T2|| : 7.9688
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 | | 0.721088 |
| 2 1 | 2 1 | 2 | | -0.597291 |
| 2 1 | 3 1 | 3 | | 0.264403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9960 %
||T1||/||T2|| : 7.0072
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 | | 0.667650 |
| 2 1 | 2 1 | 2 | | 0.662001 |
| 2 1 | 3 1 | 3 | | -0.200004 |
| 2 1 | 4 1 | 4 | | 0.221589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166519 4.531213
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 -7.815599823774433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5503 %
||T1||/||T2|| : 7.9688
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 | | 0.721088 |
| 2 1 | 2 1 | 2 | | -0.597291 |
| 2 1 | 3 1 | 3 | | 0.264403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
*******************************************************************************
--------------------------
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= 0.347645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1845793641 5.0226599925
2 0.2723610318 7.4113206800
3 0.3476447761 9.4598955701
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.797539470642604
@@ 3 2 -7.709757802902721
@@ 3 3 -7.634474058632863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0420 %
Double Excitation Contribution : 8.9580 %
||T1||/||T2|| : 3.1880
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 | | 0.784946 |
| 3 1 | 2 1 | 2 | | -0.513495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7059 %
Double Excitation Contribution : 8.2941 %
||T1||/||T2|| : 3.3252
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 | | 0.540748 |
| 3 1 | 2 1 | 2 | | 0.761195 |
| 3 1 | 4 1 | 4 | | 0.197270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3350 %
Double Excitation Contribution : 8.6650 %
||T1||/||T2|| : 3.2466
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 | | 0.937999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091597 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.125400 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102003 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.141862 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.118347 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.069631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191139
Printed all double excitations greater than 0.058873
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= 0.347645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184579 5.022660
2 0.272361 7.411321
3 0.347645 9.459896
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 -7.634474058632863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0420 %
Double Excitation Contribution : 8.9580 %
||T1||/||T2|| : 3.1880
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 | | 0.784946 |
| 3 1 | 2 1 | 2 | | -0.513495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7059 %
Double Excitation Contribution : 8.2941 %
||T1||/||T2|| : 3.3252
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 | | 0.540748 |
| 3 1 | 2 1 | 2 | | 0.761195 |
| 3 1 | 4 1 | 4 | | 0.197270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3350 %
Double Excitation Contribution : 8.6650 %
||T1||/||T2|| : 3.2466
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 | | 0.937999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091597 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.125400 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102003 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.141862 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.118347 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.069631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191139
Printed all double excitations greater than 0.058873
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= 0.272361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184579 5.022660
2 0.272361 7.411321
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 -7.709757802902721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0420 %
Double Excitation Contribution : 8.9580 %
||T1||/||T2|| : 3.1880
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 | | 0.784946 |
| 3 1 | 2 1 | 2 | | -0.513495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7059 %
Double Excitation Contribution : 8.2941 %
||T1||/||T2|| : 3.3252
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 | | 0.540748 |
| 3 1 | 2 1 | 2 | | 0.761195 |
| 3 1 | 4 1 | 4 | | 0.197270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075008 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.079727 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067094 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084350 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.095167 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.093921 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.095937 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.099910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057599
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184579 5.022660
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 -7.797539470642604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0420 %
Double Excitation Contribution : 8.9580 %
||T1||/||T2|| : 3.1880
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 | | 0.784946 |
| 3 1 | 2 1 | 2 | | -0.513495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089067 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105597 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.094181 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.105677 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.101814 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064549 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070246 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063767 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059860
*******************************************************************************
--------------------------
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= 0.331052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1665190109 4.5312127845
2 0.2637683384 7.1775015988
3 0.3310522099 9.0083888785
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.815599823774433
@@ 3 2 -7.718350496289965
@@ 3 3 -7.651066624747074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5503 %
||T1||/||T2|| : 7.9688
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 | | 0.721088 |
| 3 1 | 2 1 | 2 | | -0.597291 |
| 3 1 | 3 1 | 3 | | 0.264403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9960 %
||T1||/||T2|| : 7.0072
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 | | 0.667650 |
| 3 1 | 2 1 | 2 | | 0.662001 |
| 3 1 | 3 1 | 3 | | -0.200004 |
| 3 1 | 4 1 | 4 | | 0.221589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1063 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8937 %
||T1||/||T2|| : 7.1976
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 | | 0.329052 |
| 3 1 | 3 1 | 3 | | 0.920882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028335 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049360 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054620 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046365 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.051452 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027523
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= 0.331052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166519 4.531213
2 0.263768 7.177502
3 0.331052 9.008389
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 -7.651066624747074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5503 %
||T1||/||T2|| : 7.9688
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 | | 0.721088 |
| 3 1 | 2 1 | 2 | | -0.597291 |
| 3 1 | 3 1 | 3 | | 0.264403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9960 %
||T1||/||T2|| : 7.0072
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 | | 0.667650 |
| 3 1 | 2 1 | 2 | | 0.662001 |
| 3 1 | 3 1 | 3 | | -0.200004 |
| 3 1 | 4 1 | 4 | | 0.221589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1063 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8937 %
||T1||/||T2|| : 7.1976
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 | | 0.329052 |
| 3 1 | 3 1 | 3 | | 0.920882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028335 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049360 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054620 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046365 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.051452 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027523
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= 0.263768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166519 4.531213
2 0.263768 7.177502
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 -7.718350496289965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5503 %
||T1||/||T2|| : 7.9688
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 | | 0.721088 |
| 3 1 | 2 1 | 2 | | -0.597291 |
| 3 1 | 3 1 | 3 | | 0.264403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9960 %
||T1||/||T2|| : 7.0072
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 | | 0.667650 |
| 3 1 | 2 1 | 2 | | 0.662001 |
| 3 1 | 3 1 | 3 | | -0.200004 |
| 3 1 | 4 1 | 4 | | 0.221589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036816 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046045 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039279 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.049902 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045340 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032829 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040607 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032922 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.038934 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166519 4.531213
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 -7.815599823774433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5503 %
||T1||/||T2|| : 7.9688
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 | | 0.721088 |
| 3 1 | 2 1 | 2 | | -0.597291 |
| 3 1 | 3 1 | 3 | | 0.264403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034593 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043170 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036739 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.044373 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042519 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031072 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027392 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030603 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
*******************************************************************************
--------------------------
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= 0.719398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3438502131 9.3566402605
2 0.5944418786 16.1755863504
3 0.7193977265 19.5758079355
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.638268621552654
@@ 4 2 -7.387676956047958
@@ 4 3 -7.262721108199154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1942 %
Double Excitation Contribution : 8.8058 %
||T1||/||T2|| : 3.2181
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 | | 0.951048 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101286 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.122733 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108921 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.124674 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.119665 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.062478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.190991
Printed all double excitations greater than 0.059349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5354 %
Double Excitation Contribution : 97.4646 %
||T1||/||T2|| : 0.1613
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 | | -0.049721 |
| 4 1 | 2 1 | 2 | | -0.039035 |
| 4 1 | 3 1 | 3 | | -0.146002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.316309 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.365193 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.237512 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.365195 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.369546 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.249890 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.237513 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.249890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8754
Printed all single excitations greater than 0.031846
Printed all double excitations greater than 0.197448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7964 %
Double Excitation Contribution : 92.2036 %
||T1||/||T2|| : 0.2908
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 | | 0.113441 |
| 4 1 | 3 1 | 3 | | 0.251597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.484496 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.208780 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.208704 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.434670 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.235822 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.201724 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.235815 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.201726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8829
Printed all single excitations greater than 0.055844
Printed all double excitations greater than 0.192045
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= 0.719398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343850 9.356640
2 0.594442 16.175586
3 0.719398 19.575808
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 -7.262721108199154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1942 %
Double Excitation Contribution : 8.8058 %
||T1||/||T2|| : 3.2181
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 | | 0.951048 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101286 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.122733 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108921 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.124674 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.119665 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.062478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.190991
Printed all double excitations greater than 0.059349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5354 %
Double Excitation Contribution : 97.4646 %
||T1||/||T2|| : 0.1613
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 | | -0.049721 |
| 4 1 | 2 1 | 2 | | -0.039035 |
| 4 1 | 3 1 | 3 | | -0.146002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.316309 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.365193 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.237512 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.365195 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.369546 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.249890 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.237513 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.249890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8754
Printed all single excitations greater than 0.031846
Printed all double excitations greater than 0.197448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7964 %
Double Excitation Contribution : 92.2036 %
||T1||/||T2|| : 0.2908
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 | | 0.113441 |
| 4 1 | 3 1 | 3 | | 0.251597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.484496 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.208780 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.208704 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.434670 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.235822 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.201724 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.235815 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.201726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8829
Printed all single excitations greater than 0.055844
Printed all double excitations greater than 0.192045
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= 0.594442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343850 9.356640
2 0.594442 16.175586
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 -7.387676956047958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1942 %
Double Excitation Contribution : 8.8058 %
||T1||/||T2|| : 3.2181
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 | | 0.951048 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101286 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.122733 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108921 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.124674 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.119665 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.062478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.190991
Printed all double excitations greater than 0.059349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5354 %
Double Excitation Contribution : 97.4646 %
||T1||/||T2|| : 0.1613
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 | | -0.049721 |
| 4 1 | 2 1 | 2 | | -0.039035 |
| 4 1 | 3 1 | 3 | | -0.146002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.316309 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.365193 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.237512 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.365195 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.369546 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.249890 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.237513 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.249890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8754
Printed all single excitations greater than 0.031846
Printed all double excitations greater than 0.197448
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343850 9.356640
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 -7.638268621552655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1942 %
Double Excitation Contribution : 8.8058 %
||T1||/||T2|| : 3.2181
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 | | 0.951048 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101286 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.122733 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108921 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.124674 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.119665 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.062478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.190991
Printed all double excitations greater than 0.059349
*******************************************************************************
--------------------------
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= 0.704816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3437721123 9.3545150272
2 0.5863897564 15.9564769583
3 0.7048158444 19.1790147397
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.638346722443836
@@ 4 2 -7.395729078291747
@@ 4 3 -7.277302990279361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0710 %
||T1||/||T2|| : 6.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985065 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051488 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062639 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054748 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.063853 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061864 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.031854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9565 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 | -0.319207 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.371542 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.247178 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.371542 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.386057 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.265283 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.247178 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.265283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8888
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8584 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1416 %
||T1||/||T2|| : 0.0930
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 | | -0.018635 |
| 4 1 | 2 1 | 2 | | 0.067103 |
| 4 1 | 3 1 | 3 | | 0.061072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.510173 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.310365 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.304699 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.510173 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.310365 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.304699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.018529
Printed all double excitations greater than 0.199140
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= 0.704816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343772 9.354515
2 0.586390 15.956477
3 0.704816 19.179015
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 -7.277302990279361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0710 %
||T1||/||T2|| : 6.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985065 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051488 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062639 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054748 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.063853 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061864 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.031854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9565 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 | -0.319207 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.371542 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.247178 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.371542 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.386057 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.265283 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.247178 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.265283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8888
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8584 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1416 %
||T1||/||T2|| : 0.0930
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 | | -0.018635 |
| 4 1 | 2 1 | 2 | | 0.067103 |
| 4 1 | 3 1 | 3 | | 0.061072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.510173 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.310365 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.304699 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.510173 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.310365 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.304699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.018529
Printed all double excitations greater than 0.199140
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= 0.586390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343772 9.354515
2 0.586390 15.956477
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 -7.395729078291747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0710 %
||T1||/||T2|| : 6.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985065 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051488 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062639 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054748 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.063853 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061864 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.031854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9565 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 | -0.319207 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.371542 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.247178 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.371542 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.386057 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.265283 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.247178 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.265283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8888
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= 0.343772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343772 9.354515
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 -7.638346722443836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0710 %
||T1||/||T2|| : 6.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985065 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051488 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062639 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054748 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.063853 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061864 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.031854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9452117671
Total MP2 energy: -7.9737869640
Total CC2 energy: -7.9738485991
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1562169 | 4.25088 | 34285.642 | 96.37 |
| ^1A1 | 2 | 0.2504912 | 6.81621 | 54976.462 | 96.30 |
| ^1A1 | 3 | 0.2730998 | 7.43142 | 59938.475 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1378299 | 3.75054 | 30250.158 | 99.51 |
| ^3A1 | 2 | 0.2266765 | 6.16818 | 49749.748 | 99.31 |
| ^3A1 | 3 | 0.2722282 | 7.40771 | 59747.177 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1929146 | 5.24947 | 42339.862 | 95.65 |
| ^1B1 | 2 | 0.2787005 | 7.58383 | 61167.692 | 95.76 |
| ^1B1 | 3 | 0.3570316 | 9.71532 | 78359.379 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1712809 | 4.66079 | 37591.817 | 99.47 |
| ^3B1 | 2 | 0.2686717 | 7.31093 | 58966.614 | 99.01 |
| ^3B1 | 3 | 0.3376659 | 9.18836 | 74109.104 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1929146 | 5.24947 | 42339.862 | 95.65 |
| ^1B2 | 2 | 0.2787005 | 7.58383 | 61167.692 | 95.76 |
| ^1B2 | 3 | 0.3570316 | 9.71532 | 78359.379 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1712809 | 4.66079 | 37591.817 | 99.47 |
| ^3B2 | 2 | 0.2686717 | 7.31093 | 58966.614 | 99.01 |
| ^3B2 | 3 | 0.3376659 | 9.18836 | 74109.104 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3517836 | 9.57252 | 77207.581 | 95.65 |
| ^1A2 | 2 | 0.7142591 | 19.43598 | 156761.742 | 0.05 |
| ^1A2 | 3 | 0.7891055 | 21.47265 | 173188.628 | 79.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3522541 | 9.58532 | 77310.845 | 99.23 |
| ^3A2 | 2 | 0.7140649 | 19.43069 | 156719.126 | 0.00 |
| ^3A2 | 3 | 0.7894095 | 21.48093 | 173255.367 | 98.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8176317161
2 ^1A1 -7.7233574056
3 ^1A1 -7.7007488092
1 ^3A1 -7.8360187368
2 ^3A1 -7.7471720648
3 ^3A1 -7.7016204260
1 ^1B1 -7.7809339917
2 ^1B1 -7.6951480851
3 ^1B1 -7.6168169940
1 ^3B1 -7.8025676775
2 ^3B1 -7.7051769337
3 ^3B1 -7.6361826742
1 ^1B2 -7.7809339917
2 ^1B2 -7.6951480851
3 ^1B2 -7.6168169940
1 ^3B2 -7.8025676775
2 ^3B2 -7.7051769337
3 ^3B2 -7.6361826742
1 ^1A2 -7.6220649712
2 ^1A2 -7.2595895429
3 ^1A2 -7.1847431423
1 ^3A2 -7.6215944670
2 ^3A2 -7.2597837156
3 ^3A2 -7.1844390570
Total SCF energy: -7.9452117671
Total RSTAR energy: -7.9738485991
Total CCSD energy: -7.9821188270
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1477942 | 4.02169 | 32437.079 | 91.57 |
| ^1A1 | 2 | 0.2425627 | 6.60047 | 53236.350 | 91.93 |
| ^1A1 | 3 | 0.2675111 | 7.27935 | 58711.890 | 92.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1351616 | 3.67794 | 29664.551 | 98.79 |
| ^3A1 | 2 | 0.2230360 | 6.06912 | 48950.740 | 98.44 |
| ^3A1 | 3 | 0.2665220 | 7.25243 | 58494.821 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1845794 | 5.02266 | 40510.487 | 91.04 |
| ^1B1 | 2 | 0.2723610 | 7.41132 | 59776.336 | 91.71 |
| ^1B1 | 3 | 0.3476448 | 9.45990 | 76299.208 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1665190 | 4.53121 | 36546.698 | 98.45 |
| ^3B1 | 2 | 0.2637683 | 7.17750 | 57890.458 | 98.00 |
| ^3B1 | 3 | 0.3310522 | 9.00839 | 72657.560 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1845794 | 5.02266 | 40510.487 | 91.04 |
| ^1B2 | 2 | 0.2723610 | 7.41132 | 59776.336 | 91.71 |
| ^1B2 | 3 | 0.3476448 | 9.45990 | 76299.208 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1665190 | 4.53121 | 36546.698 | 98.45 |
| ^3B2 | 2 | 0.2637683 | 7.17750 | 57890.458 | 98.00 |
| ^3B2 | 3 | 0.3310522 | 9.00839 | 72657.560 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3438502 | 9.35664 | 75466.398 | 91.19 |
| ^1A2 | 2 | 0.5944419 | 16.17559 | 130464.909 | 2.54 |
| ^1A2 | 3 | 0.7193977 | 19.57581 | 157889.548 | 7.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3437721 | 9.35451 | 75449.256 | 97.93 |
| ^3A2 | 2 | 0.5863897 | 15.95648 | 128697.673 | 0.00 |
| ^3A2 | 3 | 0.7048158 | 19.17901 | 154689.195 | 0.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8343246170
2 ^1A1 -7.7395561646
3 ^1A1 -7.7146077687
1 ^3A1 -7.8469571862
2 ^3A1 -7.7590828428
3 ^3A1 -7.7155968089
1 ^1B1 -7.7975394649
2 ^1B1 -7.7097577971
3 ^1B1 -7.6344740521
1 ^3B1 -7.8155998191
2 ^3B1 -7.7183504910
3 ^3B1 -7.6510666211
1 ^1B2 -7.7975394649
2 ^1B2 -7.7097577971
3 ^1B2 -7.6344740521
1 ^3B2 -7.8155998191
2 ^3B2 -7.7183504910
3 ^3B2 -7.6510666211
1 ^1A2 -7.6382686157
2 ^1A2 -7.3876769559
3 ^1A2 -7.2627211078
1 ^3A2 -7.6383467177
2 ^3A2 -7.3957290783
3 ^3A2 -7.2773029903
Total SCF energy: -7.9452117671
Total RSTAR energy: -7.9821188270
Total CC3 energy: -7.9821188347
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1477942 | 4.02169 | 32437.081 | 91.57 |
| ^1A1 | 2 | 0.2425627 | 6.60047 | 53236.350 | 91.93 |
| ^1A1 | 3 | 0.2675111 | 7.27935 | 58711.891 | 92.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1351616 | 3.67794 | 29664.550 | 98.79 |
| ^3A1 | 2 | 0.2230360 | 6.06912 | 48950.742 | 98.44 |
| ^3A1 | 3 | 0.2665220 | 7.25243 | 58494.822 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1845794 | 5.02266 | 40510.488 | 91.04 |
| ^1B1 | 2 | 0.2723610 | 7.41132 | 59776.337 | 91.71 |
| ^1B1 | 3 | 0.3476448 | 9.45990 | 76299.208 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1665190 | 4.53121 | 36546.698 | 98.45 |
| ^3B1 | 2 | 0.2637683 | 7.17750 | 57890.458 | 98.00 |
| ^3B1 | 3 | 0.3310522 | 9.00839 | 72657.561 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1845794 | 5.02266 | 40510.488 | 91.04 |
| ^1B2 | 2 | 0.2723610 | 7.41132 | 59776.337 | 91.71 |
| ^1B2 | 3 | 0.3476448 | 9.45990 | 76299.208 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1665190 | 4.53121 | 36546.698 | 98.45 |
| ^3B2 | 2 | 0.2637683 | 7.17750 | 57890.458 | 98.00 |
| ^3B2 | 3 | 0.3310522 | 9.00839 | 72657.561 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3438502 | 9.35664 | 75466.398 | 91.19 |
| ^1A2 | 2 | 0.5944419 | 16.17559 | 130464.911 | 2.54 |
| ^1A2 | 3 | 0.7193977 | 19.57581 | 157889.549 | 7.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3437721 | 9.35452 | 75449.257 | 97.93 |
| ^3A2 | 2 | 0.5863898 | 15.95648 | 128697.674 | 0.00 |
| ^3A2 | 3 | 0.7048158 | 19.17901 | 154689.196 | 0.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8343246157
2 ^1A1 -7.7395561733
3 ^1A1 -7.7146077735
1 ^3A1 -7.8469571978
2 ^3A1 -7.7590828421
3 ^3A1 -7.7155968141
1 ^1B1 -7.7975394706
2 ^1B1 -7.7097578029
3 ^1B1 -7.6344740586
1 ^3B1 -7.8155998238
2 ^3B1 -7.7183504963
3 ^3B1 -7.6510666247
1 ^1B2 -7.7975394706
2 ^1B2 -7.7097578029
3 ^1B2 -7.6344740586
1 ^3B2 -7.8155998238
2 ^3B2 -7.7183504963
3 ^3B2 -7.6510666247
1 ^1A2 -7.6382686216
2 ^1A2 -7.3876769560
3 ^1A2 -7.2627211082
1 ^3A2 -7.6383467224
2 ^3A2 -7.3957290783
3 ^3A2 -7.2773029903
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 288.740 46.016
Date and time (Linux) : Wed Oct 9 17:26:39 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 49 seconds
Total wall time used in DALTON: 46.14 seconds
Date and time (Linux) : Wed Oct 9 17:26:39 2019
Host name : nazare076.cluster
Reference in New Issue Copy Permalink