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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 17:22:53 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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 -0.25120796 Isotope 1
1 : 0.00000000 0.00000000 1.74879204 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 -0.2512079643
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.7487920357
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.987087 0.000000 1.000000 0.000000
IC 0.987087 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 511990.19 MHz ( 17.078155 cm-1)
@ Nuclear repulsion energy : 1.500000000000 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 0.99516814 2.52946495 8.43738688
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
-2.513478 -0.562599 -0.161722 -0.066201
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 17:22:53 2019
Host name : nazare062.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.87952617385 7.46D-01 -7.88D+00 2 0 0 0
Virial theorem: -V/T = 1.922041
@ MULPOP Li 0.58; H -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.90898584252 1.50D-01 -2.95D-02 2 0 0 0
Virial theorem: -V/T = 1.947904
@ MULPOP Li 0.17; H -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.91200541842 3.63D-02 -3.02D-03 2 0 0 0
Virial theorem: -V/T = 1.951244
@ MULPOP Li 0.06; H -0.06;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.91243286700 9.85D-03 -4.27D-04 2 0 0 0
Virial theorem: -V/T = 1.951851
@ MULPOP Li 0.04; H -0.04;
-----------------------------------------------------------------------------
@ 5 -7.91248755263 1.99D-03 -5.47D-05 2 0 0 0
Virial theorem: -V/T = 1.952000
@ MULPOP Li 0.05; H -0.05;
-----------------------------------------------------------------------------
@ 6 -7.91249005149 3.18D-04 -2.50D-06 2 0 0 0
Virial theorem: -V/T = 1.952047
@ MULPOP Li 0.05; H -0.05;
-----------------------------------------------------------------------------
@ 7 -7.91249010270 2.55D-05 -5.12D-08 2 0 0 0
Virial theorem: -V/T = 1.952057
@ MULPOP Li 0.05; H -0.05;
-----------------------------------------------------------------------------
@ 8 -7.91249010290 2.96D-06 -1.95D-10 2 0 0 0
Virial theorem: -V/T = 1.952057
@ MULPOP Li 0.05; H -0.05;
-----------------------------------------------------------------------------
@ 9 -7.91249010290 4.65D-07 -3.33D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.912490102900 4.65D-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 -2.42239347 -0.32181924 0.00633603 0.06607455 0.10861290
0.20734779 0.23532865 0.25690778 0.38742843 0.51756420
0.63795635 0.73566650 0.78708708 0.79647621 1.03281654
1.33602054 1.45336008 1.93076674 2.82539316 3.76770856
4.24993706 4.75855231
2 B1 0.03704852 0.12809589 0.23851701 0.37720167 0.72723678
0.73181058 0.76735663 0.95520039 1.60304307 3.75952408
4.64094737
3 B2 0.03704852 0.12809589 0.23851701 0.37720167 0.72723678
0.73181058 0.76735663 0.95520039 1.60304307 3.75952408
4.64094737
4 A2 0.23532865 0.73566650 0.78708708 3.76770856
E(LUMO) : 0.00633603 au (symmetry 1)
- E(HOMO) : -0.32181924 au (symmetry 1)
------------------------------------------
gap : 0.32815526 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.190 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.912490102900
@ Nuclear repulsion: 1.500000000000
@ Electronic energy: -9.412490102900
@ Final gradient norm: 0.000000464836
Date and time (Linux) : Wed Oct 9 17:22:53 2019
Host name : nazare062.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 0.9888 -0.0106 -0.0270 0.0074 0.0556 -0.0901 -0.0000
2 Li :s -0.0333 1.0339 0.1118 0.0364 0.9094 -0.6816 -0.0000
3 Li :s -0.0314 -0.1618 -0.2944 1.5631 0.9536 0.1658 0.0000
4 Li :s 0.0153 -0.4504 1.1490 -1.0079 -2.8622 0.9826 -0.0000
5 Li :pz -0.1311 1.1661 -0.3333 0.4258 -0.8811 0.3009 0.0000
6 Li :pz 0.0645 -0.5075 0.1386 1.3195 -0.3281 -0.6985 -0.0000
7 Li :pz 0.0511 -0.4454 -0.4196 -1.5876 0.7752 0.2777 -0.0000
8 Li :dxx 0.0061 -0.0225 0.0229 0.0088 -0.0269 0.1665 0.1250
9 Li :dyy 0.0061 -0.0225 0.0229 0.0088 -0.0269 0.1665 -0.1250
10 Li :dzz -0.0017 0.0272 0.0199 -0.0358 -0.1015 -0.0421 -0.0000
11 Li :dxx 0.0046 -0.0268 -0.0858 -0.0450 0.2911 -0.4197 -0.5840
12 Li :dyy 0.0046 -0.0268 -0.0858 -0.0450 0.2911 -0.4197 0.5840
13 Li :dzz 0.0044 -0.0140 -0.0189 0.3031 0.4326 0.6444 0.0000
14 Li :fxxz 0.0028 -0.0102 -0.0007 -0.0026 0.0268 0.1021 0.0238
15 Li :fyyz 0.0028 -0.0102 -0.0007 -0.0026 0.0268 0.1021 -0.0238
16 Li :fzzz 0.0007 0.0022 0.0018 0.0124 0.0167 0.0961 0.0000
17 H :s 0.0375 0.8577 -0.1161 0.0811 -0.0617 0.2829 -0.0000
18 H :s 0.0175 -0.2169 0.0032 0.2331 0.2488 0.0622 -0.0000
19 H :s -0.0030 -0.1422 -0.1455 -1.6126 0.0223 -1.1858 -0.0000
21 H :pz -0.0065 -0.0121 0.0062 -0.0190 -0.0730 -0.1257 0.0000
24 H :dzz -0.0001 0.0070 -0.0005 -0.0079 -0.0010 0.0159 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0355 0.1181 -0.1306 0.1332 -0.0000
2 Li :s -0.2158 -0.5706 -0.3266 0.4686 -0.0000
3 Li :s 6.4476 0.5939 9.6528 2.7895 0.0000
4 Li :s -0.5350 -1.8237 0.2734 -0.6157 0.0000
5 Li :pz -0.3639 -0.0830 4.4406 1.8358 0.0000
6 Li :pz 4.6826 -0.1645 1.0050 0.6714 -0.0000
7 Li :pz -0.9319 0.1618 -2.0010 -1.0241 -0.0000
8 Li :dxx 0.0917 -0.0744 0.2406 -0.5189 0.6059
9 Li :dyy 0.0917 -0.0744 0.2406 -0.5189 -0.6059
10 Li :dzz -0.1043 -0.4095 -0.0810 0.3853 -0.0000
11 Li :dxx -0.3523 0.6974 -0.6874 0.1893 -0.3888
12 Li :dyy -0.3523 0.6974 -0.6874 0.1893 0.3888
13 Li :dzz 1.2552 1.0268 1.2052 -0.1196 0.0000
14 Li :fxxz 0.0671 0.1309 0.4237 -0.0457 -0.2798
15 Li :fyyz 0.0671 0.1309 0.4237 -0.0457 0.2798
16 Li :fzzz 0.0942 0.0865 0.3451 -0.1518 0.0000
17 H :s -0.6939 -0.3806 -0.3392 0.0831 -0.0000
18 H :s 1.1078 0.9104 1.5819 0.7082 0.0000
19 H :s -7.7434 -0.9190 -12.6650 -3.2016 -0.0000
20 H :pz 0.0029 0.0181 -0.0241 -0.0276 -0.0000
21 H :pz -0.0303 -0.1843 -0.1015 0.3280 0.0000
22 H :dxx -0.0339 -0.0194 -0.0405 -0.0431 0.0038
23 H :dyy -0.0339 -0.0194 -0.0405 -0.0431 -0.0038
24 H :dzz -0.0363 -0.0129 -0.0440 -0.0555 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3586 -0.3126 0.0878 -3.5874 1.2983 -0.2320 -0.0000
2 Li :px -0.5005 -1.6093 0.1472 4.0467 -0.7900 0.0811 0.0000
3 Li :px 1.0167 1.2453 -0.1059 0.6170 -0.4707 0.1020 0.0000
4 Li :dxz 0.0271 -0.0205 -0.3360 0.0880 1.4743 0.7373 -0.0000
5 Li :dxz -0.0920 0.1879 1.1648 0.0058 -0.7415 -0.5864 0.0000
6 Li :fxxx 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 -0.2041
7 Li :fxyy 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 0.6124
8 Li :fxzz 0.0216 0.0515 -0.0769 -0.2111 0.5192 -0.5588 -0.0000
9 H :px 0.0025 -0.0027 -0.0021 -0.0104 0.0567 -0.0194 -0.0000
10 H :px -0.0065 -0.0054 0.1324 -0.0068 -0.5102 0.2623 0.0000
11 H :dxz 0.0001 -0.0027 -0.0124 0.0092 0.0226 0.0037 0.0000
Orbital 8 9 10
1 Li :px -5.4946 -5.9423 2.2339
2 Li :px 1.3877 3.3049 -0.9822
3 Li :px 2.5318 2.2314 -0.9082
4 Li :dxz 0.1500 -1.6974 0.2353
5 Li :dxz -0.0232 0.3418 -0.1726
6 Li :fxxx 0.4242 0.1497 -0.0867
7 Li :fxyy 0.4242 0.1497 -0.0867
8 Li :fxzz 0.4684 -0.5503 -0.1218
9 H :px 0.0154 -0.1410 -0.3884
10 H :px -0.1927 2.5419 0.0609
11 H :dxz -0.0096 -0.0206 1.0070
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3586 -0.3126 0.0878 -3.5874 1.2983 -0.2320 -0.0000
2 Li :py -0.5005 -1.6093 0.1472 4.0467 -0.7900 0.0811 0.0000
3 Li :py 1.0167 1.2453 -0.1059 0.6170 -0.4707 0.1020 0.0000
4 Li :dyz 0.0271 -0.0205 -0.3360 0.0880 1.4743 0.7373 -0.0000
5 Li :dyz -0.0920 0.1879 1.1648 0.0058 -0.7415 -0.5864 -0.0000
6 Li :fxxy 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 0.6124
7 Li :fyyy 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 -0.2041
8 Li :fyzz 0.0216 0.0515 -0.0769 -0.2111 0.5192 -0.5588 -0.0000
9 H :py 0.0025 -0.0027 -0.0021 -0.0104 0.0567 -0.0194 -0.0000
10 H :py -0.0065 -0.0054 0.1324 -0.0068 -0.5102 0.2623 0.0000
11 H :dyz 0.0001 -0.0027 -0.0124 0.0092 0.0226 0.0037 0.0000
Orbital 8 9 10
1 Li :py -5.4946 -5.9423 2.2339
2 Li :py 1.3877 3.3049 -0.9822
3 Li :py 2.5318 2.2314 -0.9082
4 Li :dyz 0.1500 -1.6974 0.2353
5 Li :dyz -0.0232 0.3418 -0.1726
6 Li :fxxy 0.4242 0.1497 -0.0867
7 Li :fyyy 0.4242 0.1497 -0.0867
8 Li :fyzz 0.4684 -0.5503 -0.1218
9 H :py 0.0154 -0.1410 -0.3884
10 H :py -0.1927 2.5419 0.0609
11 H :dyz -0.0096 -0.0206 1.0070
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2500 -1.2118 -0.8097 -0.2398
2 Li :dxy 1.1681 0.7777 0.4618 0.0985
3 Li :fxyz -0.0476 0.5595 -0.8349 -0.2192
4 H :dxy 0.0065 -0.0076 0.0280 1.0463
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:22:53 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -7.9589419832927248
Iter. 1: Coupled cluster CC2 energy : -7.9589396201696667
Iter. 2: Coupled cluster CC2 energy : -7.9590542136047180
Iter. 3: Coupled cluster CC2 energy : -7.9590563154552632
Iter. 4: Coupled cluster CC2 energy : -7.9590544972815298
Iter. 5: Coupled cluster CC2 energy : -7.9590546437936727
Iter. 6: Coupled cluster CC2 energy : -7.9590546558070017
Iter. 7: Coupled cluster CC2 energy : -7.9590546487788423
CC2 energy converged to within 0.10D-07 is -7.959054648779
Final 2-norm of the CC vector function: 1.42031519D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9124901029
Total MP2 energy: -7.9589419833
Total CC2 energy: -7.9590546488
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1529399545 4.1617078620
2 0.2500698698 6.8047473069
3 0.2718510863 7.3974443579
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.806114694313443
@@ 1 2 -7.708984778964274
@@ 1 3 -7.687203562453078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4570 %
Double Excitation Contribution : 3.5430 %
||T1||/||T2|| : 5.2177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.881515 |
| 1 1 | 2 2 | 24 | | -0.207881 |
| 1 1 | 3 2 | 25 | | 0.349611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.070267 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.091569 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.071169 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.066146 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.059704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196425
Printed all double excitations greater than 0.037646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1850 %
Double Excitation Contribution : 3.8150 %
||T1||/||T2|| : 5.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.906984 |
| 1 1 | 3 2 | 25 | | 0.331797 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053795 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.093233 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.048012 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.057926 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.092930 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.056812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196148
Printed all double excitations greater than 0.039064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9453 %
Double Excitation Contribution : 4.0547 %
||T1||/||T2|| : 4.8644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.413733 |
| 1 1 | 2 2 | 24 | | -0.257147 |
| 1 1 | 3 2 | 25 | | 0.826622 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.045118 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.076818 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.043404 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.078208 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.065922 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.071138 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.060312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195903
Printed all double excitations greater than 0.040273
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1347336221 3.6662883577
2 0.2265237189 6.1640239468
3 0.2712431666 7.3809020200
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.824321026650941
@@ 1 2 -7.732530929908785
@@ 1 3 -7.687811482204850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4918 %
Double Excitation Contribution (+/-): 0.0086 % / 0.4996 %
||T1||/||T2|| : 13.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.835690 |
| 1 1 | 2 2 | 24 | | -0.356902 |
| 1 1 | 3 2 | 25 | | 0.288231 |
| 1 1 | 4 2 | 26 | | -0.206924 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.025064 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.027682 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028532 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.014512 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2882 %
Double Excitation Contribution (+/-): 0.0044 % / 0.7074 %
||T1||/||T2|| : 11.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.294561 |
| 1 1 | 2 2 | 24 | | 0.792433 |
| 1 1 | 3 2 | 25 | | 0.381443 |
| 1 1 | 6 2 | 28 | | -0.303921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044750 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017202 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.019063 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022323 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.029172 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.026346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9676 %
Double Excitation Contribution (+/-): 0.0070 % / 1.0254 %
||T1||/||T2|| : 9.7909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.436404 |
| 1 1 | 2 2 | 24 | | -0.212762 |
| 1 1 | 3 2 | 25 | | 0.837169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039450 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028993 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.024364 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.027650 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.039956 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032300 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.033900 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020321
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1915271997 5.2117202170
2 0.2777884560 7.5590084060
3 0.3567832107 9.7085650254
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.767527449105369
@@ 2 2 -7.681266192753101
@@ 2 3 -7.602271438102388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6807 %
Double Excitation Contribution : 4.3193 %
||T1||/||T2|| : 4.7066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.803484 |
| 2 1 | 2 2 | 13 | | -0.530480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.072377 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082501 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.069659 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070565 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.058566 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046874 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043964 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7268 %
Double Excitation Contribution : 4.2732 %
||T1||/||T2|| : 4.7330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.549961 |
| 2 1 | 2 2 | 13 | | 0.778211 |
| 2 1 | 4 2 | 15 | | 0.209424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.052502 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.072167 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.061057 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.061377 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.068751 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.065923 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063121 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.060102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1429 %
Double Excitation Contribution : 3.8571 %
||T1||/||T2|| : 4.9926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.966612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059437 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083716 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064632 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094229 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.043373 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.065401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196105
Printed all double excitations greater than 0.039279
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1689916994 4.5984980609
2 0.2677616803 7.2861659597
3 0.3384964734 9.2109575913
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.790062949368891
@@ 2 2 -7.691292968464295
@@ 2 3 -7.620558175381180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4662 %
Double Excitation Contribution (+/-): 0.0062 % / 0.5276 %
||T1||/||T2|| : 13.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.702396 |
| 2 1 | 2 2 | 13 | | -0.617416 |
| 2 1 | 3 2 | 14 | | 0.268076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.021327 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.028115 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021886 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.027120 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.022547 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016108 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.016314 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9816 %
Double Excitation Contribution (+/-): 0.0056 % / 1.0128 %
||T1||/||T2|| : 9.8586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.696962 |
| 2 1 | 2 2 | 13 | | 0.636187 |
| 2 1 | 4 2 | 15 | | 0.229439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032329 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041079 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030833 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038361 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027478 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022969 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.028733 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.024005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2436 %
Double Excitation Contribution (+/-): 0.0061 % / 0.7504 %
||T1||/||T2|| : 11.4543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.345232 |
| 2 1 | 3 2 | 14 | | 0.921120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.019872 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.017575 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019828 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031700 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035171 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029163 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.029967 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017394
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1915271997 5.2117202170
2 0.2777884560 7.5590084060
3 0.3567832107 9.7085650254
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.767527449105367
@@ 3 2 -7.681266192753101
@@ 3 3 -7.602271438102388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6807 %
Double Excitation Contribution : 4.3193 %
||T1||/||T2|| : 4.7066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.803484 |
| 3 1 | 2 2 | 13 | | -0.530480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.072377 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082501 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.069659 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070565 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.058566 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046874 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043964 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7268 %
Double Excitation Contribution : 4.2732 %
||T1||/||T2|| : 4.7330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.549961 |
| 3 1 | 2 2 | 13 | | 0.778211 |
| 3 1 | 4 2 | 15 | | 0.209424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.052502 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.072167 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.061057 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.061377 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.068751 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.065923 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063121 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.060102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1429 %
Double Excitation Contribution : 3.8571 %
||T1||/||T2|| : 4.9926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.966612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059437 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083716 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064632 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094229 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.043373 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.065401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196105
Printed all double excitations greater than 0.039279
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1689916994 4.5984980609
2 0.2677616803 7.2861659597
3 0.3384964734 9.2109575913
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.790062949368890
@@ 3 2 -7.691292968464294
@@ 3 3 -7.620558175381182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4662 %
Double Excitation Contribution (+/-): 0.0062 % / 0.5276 %
||T1||/||T2|| : 13.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.702396 |
| 3 1 | 2 2 | 13 | | -0.617416 |
| 3 1 | 3 2 | 14 | | 0.268076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.021327 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.028115 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021886 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.027120 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.022547 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016108 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.016314 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9816 %
Double Excitation Contribution (+/-): 0.0056 % / 1.0128 %
||T1||/||T2|| : 9.8586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.696962 |
| 3 1 | 2 2 | 13 | | 0.636187 |
| 3 1 | 4 2 | 15 | | 0.229439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032329 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041079 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030833 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038361 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027478 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022969 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.028733 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.024005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2436 %
Double Excitation Contribution (+/-): 0.0061 % / 0.7504 %
||T1||/||T2|| : 11.4543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.345232 |
| 3 1 | 3 2 | 14 | | 0.921120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.019872 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.017575 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019828 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031700 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035171 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029163 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.029967 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017394
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.284
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3514645184 9.5638360458
2 0.7179202796 19.5356045605
3 0.7869696623 21.4145338414
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.607590130399049
@@ 4 2 -7.241134369170494
@@ 4 3 -7.172084986517873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6284 %
Double Excitation Contribution : 4.3716 %
||T1||/||T2|| : 4.6771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.974212 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.078250 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.090061 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.083563 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.080571 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.067889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0528 %
Double Excitation Contribution : 99.9472 %
||T1||/||T2|| : 0.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.022104 |
| 4 1 | 3 2 | 7 | | 0.005412 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004595
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5206 %
Double Excitation Contribution : 14.4794 %
||T1||/||T2|| : 2.4303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.678651 |
| 4 1 | 3 2 | 7 | | 0.622364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.197638 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.197640 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.119094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.184955
Printed all double excitations greater than 0.076104
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3519325991 9.5765731691
2 0.7177355204 19.5305770078
3 0.7861764005 21.3929480919
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.607122049717007
@@ 4 2 -7.241319128340824
@@ 4 3 -7.172878248240624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2107 %
Double Excitation Contribution (+/-): 0.0056 % / 0.7837 %
||T1||/||T2|| : 11.2113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.991203 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.032942 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040731 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033884 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.038896 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.033892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9777 %
Double Excitation Contribution (+/-): 0.0049 % / 1.0174 %
||T1||/||T2|| : 9.8398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.603788 |
| 4 1 | 3 2 | 7 | | -0.786426 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.041306 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.041312 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.026317 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.024353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020221
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.9590546487788423
Iter. 1: Coupled cluster CCSD energy : -7.9667920807821968
Iter. 2: Coupled cluster CCSD energy : -7.9698383474440799
Iter. 3: Coupled cluster CCSD energy : -7.9698599635014995
Iter. 4: Coupled cluster CCSD energy : -7.9698631900436565
Iter. 5: Coupled cluster CCSD energy : -7.9698710910569668
Iter. 6: Coupled cluster CCSD energy : -7.9698750591382170
Iter. 7: Coupled cluster CCSD energy : -7.9698762404433996
Iter. 8: Coupled cluster CCSD energy : -7.9698761362416137
Iter. 9: Coupled cluster CCSD energy : -7.9698760654970666
Iter. 10: Coupled cluster CCSD energy : -7.9698760224652014
Iter. 11: Coupled cluster CCSD energy : -7.9698760085384839
Iter. 12: Coupled cluster CCSD energy : -7.9698760196461302
Iter. 13: Coupled cluster CCSD energy : -7.9698760236725592
CCSD energy converged to within 0.10D-07 is -7.969876023673
Final 2-norm of the CC vector function: 1.07791156D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9124901029
Total RSTAR energy: -7.9590546488
Total CCSD energy: -7.9698760237
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1452025181 3.9511615072
2 0.2427186215 6.6047096637
3 0.2669141601 7.2631037616
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.824673505612630
@@ 1 2 -7.727157402204147
@@ 1 3 -7.702961863571009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9769 %
Double Excitation Contribution : 8.0231 %
||T1||/||T2|| : 3.3859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.856261 |
| 1 1 | 2 2 | 24 | | -0.212904 |
| 1 1 | 3 2 | 25 | | 0.343910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086117 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.124463 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106491 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.111240 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.105133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191809
Printed all double excitations greater than 0.056650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9904 %
Double Excitation Contribution : 8.0096 %
||T1||/||T2|| : 3.3890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.876638 |
| 1 1 | 3 2 | 25 | | 0.344221 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.075654 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.112308 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.088932 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.143290 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191823
Printed all double excitations greater than 0.056603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4651 %
Double Excitation Contribution : 7.5349 %
||T1||/||T2|| : 3.5031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.417867 |
| 1 1 | 2 2 | 24 | | -0.266305 |
| 1 1 | 3 2 | 25 | | 0.800038 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.080955 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.060742 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.099077 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089503 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.104783 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.099383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192318
Printed all double excitations greater than 0.054899
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1323199720 3.6006095973
2 0.2232013896 6.0736187685
3 0.2660302577 7.2390515543
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.837556051651551
@@ 1 2 -7.746674634078099
@@ 1 3 -7.703845765952269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8272 %
Double Excitation Contribution (+/-): 0.0108 % / 1.1620 %
||T1||/||T2|| : 9.1795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.842187 |
| 1 1 | 2 2 | 24 | | -0.335757 |
| 1 1 | 3 2 | 25 | | 0.301879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034224 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037279 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045937 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.047581 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4575 %
Double Excitation Contribution (+/-): 0.0045 % / 1.5381 %
||T1||/||T2|| : 7.9893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.244258 |
| 1 1 | 2 2 | 24 | | 0.807192 |
| 1 1 | 3 2 | 25 | | 0.382944 |
| 1 1 | 6 2 | 28 | | -0.299473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056113 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030648 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034768 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.040158 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044364 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025717 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.026799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9607 %
Double Excitation Contribution (+/-): 0.0077 % / 2.0316 %
||T1||/||T2|| : 6.9308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.442180 |
| 1 1 | 2 2 | 24 | | -0.229987 |
| 1 1 | 3 2 | 25 | | 0.823625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041965 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041465 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031423 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.037804 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030874 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.049740 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044689 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.053012 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.049746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028561
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1836906877 4.9984778777
2 0.2720774501 7.4036040295
3 0.3477900430 9.4638484854
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.786185336013333
@@ 2 2 -7.697798573572511
@@ 2 3 -7.622085980636791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.774093 |
| 2 1 | 2 2 | 13 | | -0.530249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085055 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.100692 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090033 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.106762 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.097662 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063953 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069326 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069296 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067149 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9324 %
Double Excitation Contribution : 8.0676 %
||T1||/||T2|| : 3.3757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.557840 |
| 2 1 | 2 2 | 13 | | 0.748209 |
| 2 1 | 4 2 | 15 | | 0.206225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075207 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.084454 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068184 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079603 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089756 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088755 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096236 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.094974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191763
Printed all double excitations greater than 0.056807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4606 %
Double Excitation Contribution : 8.5394 %
||T1||/||T2|| : 3.2727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.939000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.089584 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.122166 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099251 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.145311 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116038 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191270
Printed all double excitations greater than 0.058445
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1645743321 4.4782953815
2 0.2633345901 7.1656987070
3 0.3321958404 9.0395086458
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.805301691586746
@@ 2 2 -7.706541433570341
@@ 2 3 -7.637680183284082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5056 %
Double Excitation Contribution (+/-): 0.0078 % / 1.4866 %
||T1||/||T2|| : 8.1188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.705181 |
| 2 1 | 2 2 | 13 | | -0.613038 |
| 2 1 | 3 2 | 14 | | 0.259104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032487 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040666 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034682 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044370 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040253 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024539 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030597 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026833 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032069 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0344 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9595 %
||T1||/||T2|| : 7.0622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.684839 |
| 2 1 | 2 2 | 13 | | 0.643853 |
| 2 1 | 4 2 | 15 | | 0.232406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036671 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045710 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039259 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052468 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045479 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030698 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038074 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030828 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038576 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1355 %
Double Excitation Contribution (+/-): 0.0065 % / 1.8580 %
||T1||/||T2|| : 7.2549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.323334 |
| 2 1 | 3 2 | 14 | | 0.923132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028024 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.047980 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053265 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045522 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.053912 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027309
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1836906877 4.9984778777
2 0.2720774501 7.4036040295
3 0.3477900430 9.4638484854
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.786185336013333
@@ 3 2 -7.697798573572513
@@ 3 3 -7.622085980636792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.774093 |
| 3 1 | 2 2 | 13 | | -0.530249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085055 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.100692 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090033 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.106762 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.097662 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063953 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069326 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069296 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067149 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9324 %
Double Excitation Contribution : 8.0676 %
||T1||/||T2|| : 3.3757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.557840 |
| 3 1 | 2 2 | 13 | | 0.748209 |
| 3 1 | 4 2 | 15 | | 0.206225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075207 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.084454 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068184 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079603 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089756 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088755 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096236 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.094974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191763
Printed all double excitations greater than 0.056807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4606 %
Double Excitation Contribution : 8.5394 %
||T1||/||T2|| : 3.2727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.939000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.089584 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.122166 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099251 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.145311 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116038 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191270
Printed all double excitations greater than 0.058445
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1645743321 4.4782953815
2 0.2633345901 7.1656987070
3 0.3321958404 9.0395086458
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.805301691586743
@@ 3 2 -7.706541433570341
@@ 3 3 -7.637680183284083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5056 %
Double Excitation Contribution (+/-): 0.0078 % / 1.4866 %
||T1||/||T2|| : 8.1188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.705181 |
| 3 1 | 2 2 | 13 | | -0.613038 |
| 3 1 | 3 2 | 14 | | 0.259104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032487 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040666 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034682 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044370 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040253 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024539 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030597 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026833 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032069 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0344 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9595 %
||T1||/||T2|| : 7.0622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.684839 |
| 3 1 | 2 2 | 13 | | 0.643853 |
| 3 1 | 4 2 | 15 | | 0.232406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036671 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045710 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039259 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052468 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045479 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030698 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038074 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030828 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038576 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1355 %
Double Excitation Contribution (+/-): 0.0065 % / 1.8580 %
||T1||/||T2|| : 7.2549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.323334 |
| 3 1 | 3 2 | 14 | | 0.923132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028024 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.047980 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053265 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045522 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.053912 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027309
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3440055781 9.3608679572
2 0.5945236510 16.1778114885
3 0.7215226864 19.6336310352
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.625870445528706
@@ 4 2 -7.375352372700158
@@ 4 3 -7.248353337295478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3575 %
Double Excitation Contribution : 8.6425 %
||T1||/||T2|| : 3.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951720 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.098023 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.118984 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105624 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.128285 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.116509 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.063431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.191162
Printed all double excitations greater than 0.058796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7878 %
Double Excitation Contribution : 97.2122 %
||T1||/||T2|| : 0.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.052981 |
| 4 1 | 2 2 | 6 | | -0.047512 |
| 4 1 | 3 2 | 7 | | -0.150865 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.298489 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361066 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.222209 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361066 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.385831 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.245938 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.222209 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.245938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8639
Printed all single excitations greater than 0.033394
Printed all double excitations greater than 0.197192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6858 %
Double Excitation Contribution : 91.3142 %
||T1||/||T2|| : 0.3084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.131929 |
| 4 1 | 3 2 | 7 | | 0.259750 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.472830 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.227903 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.227879 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.416973 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.216953 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.211328 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.216951 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.211329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8773
Printed all single excitations greater than 0.058944
Printed all double excitations greater than 0.191117
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3438778820 9.3573931673
2 0.5861157478 15.9490208054
3 0.7074642456 19.2510814016
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.625998141714966
@@ 4 2 -7.383760275854746
@@ 4 3 -7.262411778080647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9718 %
Double Excitation Contribution (+/-): 0.0060 % / 2.0222 %
||T1||/||T2|| : 6.9502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985059 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.049690 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.060589 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.052928 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.065605 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060154 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0148 % / 99.9852 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.300937 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.367430 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.230859 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.367430 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.403348 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.260702 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.230859 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.260702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8751
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 : 19.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9741 %
Double Excitation Contribution (+/-): 0.0080 % / 99.0179 %
||T1||/||T2|| : 0.0992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.074353 |
| 4 1 | 3 2 | 7 | | 0.062608 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.506982 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.291534 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.325060 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.506982 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.291534 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.325060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.019739
Printed all double excitations greater than 0.199024
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.9698760236725592
Iter. 1: Coupled cluster CC3 energy : -7.9699902413962587
Iter. 2: Coupled cluster CC3 energy : -7.9700100050351770
Iter. 3: Coupled cluster CC3 energy : -7.9700162631168245
Iter. 4: Coupled cluster CC3 energy : -7.9700176184040021
Iter. 5: Coupled cluster CC3 energy : -7.9700177427547665
Iter. 6: Coupled cluster CC3 energy : -7.9700176385539701
Iter. 7: Coupled cluster CC3 energy : -7.9700176318139500
CC3 energy converged to within 0.10D-07 is -7.970017631814
Final 2-norm of the CC vector function: 1.20257974D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9124901029
Total RSTAR energy: -7.9698760237
Total CC3 energy: -7.9700176318
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.266914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1449062347 3.9430992277
2 0.2426003760 6.6014920408
3 0.2667985026 7.2599565613
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.825111397083948
@@ 1 2 -7.727417255813418
@@ 1 3 -7.703219129199313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7787 %
Double Excitation Contribution : 8.2213 %
||T1||/||T2|| : 3.3412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.854970 |
| 1 1 | 2 2 | 24 | | -0.213533 |
| 1 1 | 3 2 | 25 | | 0.343680 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087519 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.126314 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.107911 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.112472 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.105910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191602
Printed all double excitations greater than 0.057346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8716 %
Double Excitation Contribution : 8.1284 %
||T1||/||T2|| : 3.3619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.875779 |
| 1 1 | 3 2 | 25 | | 0.344541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076629 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113402 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089761 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.144367 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191699
Printed all double excitations greater than 0.057021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3210 %
Double Excitation Contribution : 7.6790 %
||T1||/||T2|| : 3.4674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.418501 |
| 1 1 | 2 2 | 24 | | -0.264653 |
| 1 1 | 3 2 | 25 | | 0.799357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.082117 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.061102 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.100472 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.090653 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.105791 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.100135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192168
Printed all double excitations greater than 0.055422
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= 0.266799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144906 3.943099
2 0.242600 6.601492
3 0.266799 7.259957
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 -7.703219126115315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7787 %
Double Excitation Contribution : 8.2213 %
||T1||/||T2|| : 3.3412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.854970 |
| 1 1 | 2 2 | 24 | | -0.213533 |
| 1 1 | 3 2 | 25 | | 0.343680 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087519 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.126314 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.107911 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.112472 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.105910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191602
Printed all double excitations greater than 0.057346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8716 %
Double Excitation Contribution : 8.1284 %
||T1||/||T2|| : 3.3619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.875779 |
| 1 1 | 3 2 | 25 | | 0.344541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076629 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113402 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089761 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.144367 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191699
Printed all double excitations greater than 0.057021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3210 %
Double Excitation Contribution : 7.6790 %
||T1||/||T2|| : 3.4674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.418501 |
| 1 1 | 2 2 | 24 | | -0.264653 |
| 1 1 | 3 2 | 25 | | 0.799357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.082117 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.061102 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.100472 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.090653 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.105791 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.100135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192168
Printed all double excitations greater than 0.055422
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= 0.242600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144908 3.943134
2 0.242601 6.601502
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 -7.727416886625751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7787 %
Double Excitation Contribution : 8.2213 %
||T1||/||T2|| : 3.3412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.854971 |
| 1 1 | 2 2 | 24 | | -0.213529 |
| 1 1 | 3 2 | 25 | | 0.343681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087519 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.126314 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.107911 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.112472 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.105910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191602
Printed all double excitations greater than 0.057346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8716 %
Double Excitation Contribution : 8.1284 %
||T1||/||T2|| : 3.3619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.875780 |
| 1 1 | 3 2 | 25 | | 0.344540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076629 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113402 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089761 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.144367 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191699
Printed all double excitations greater than 0.057021
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144915 3.943350
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.825102183642007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7834 %
Double Excitation Contribution : 8.2166 %
||T1||/||T2|| : 3.3422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.854994 |
| 1 1 | 2 2 | 24 | | -0.213526 |
| 1 1 | 3 2 | 25 | | 0.343686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087469 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.126262 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.107889 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.112443 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.105900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191607
Printed all double excitations greater than 0.057329
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.266030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1323400802 3.6011567680
2 0.2231852149 6.0731786331
3 0.2659306669 7.2363415515
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.837677551640645
@@ 1 2 -7.746832416895733
@@ 1 3 -7.704086964868170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8014 %
Double Excitation Contribution (+/-): 0.0114 % / 1.1873 %
||T1||/||T2|| : 9.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.842177 |
| 1 1 | 2 2 | 24 | | -0.335131 |
| 1 1 | 3 2 | 25 | | 0.302446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034725 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037780 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046389 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.047971 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4291 %
Double Excitation Contribution (+/-): 0.0047 % / 1.5662 %
||T1||/||T2|| : 7.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.242936 |
| 1 1 | 2 2 | 24 | | 0.807416 |
| 1 1 | 3 2 | 25 | | 0.382840 |
| 1 1 | 6 2 | 28 | | -0.299531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056879 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030957 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035108 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.040469 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044613 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025830 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9179 %
Double Excitation Contribution (+/-): 0.0082 % / 2.0739 %
||T1||/||T2|| : 6.8577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.442466 |
| 1 1 | 2 2 | 24 | | -0.230594 |
| 1 1 | 3 2 | 25 | | 0.823090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042461 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042265 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031714 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.038158 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031052 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050400 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045244 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.053548 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.050113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028859
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= 0.265931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132340 3.601157
2 0.223185 6.073179
3 0.265931 7.236341
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 -7.704086968571537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8014 %
Double Excitation Contribution (+/-): 0.0114 % / 1.1873 %
||T1||/||T2|| : 9.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.842177 |
| 1 1 | 2 2 | 24 | | -0.335131 |
| 1 1 | 3 2 | 25 | | 0.302446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034725 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037780 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046389 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.047971 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4291 %
Double Excitation Contribution (+/-): 0.0047 % / 1.5662 %
||T1||/||T2|| : 7.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.242936 |
| 1 1 | 2 2 | 24 | | 0.807417 |
| 1 1 | 3 2 | 25 | | 0.382840 |
| 1 1 | 6 2 | 28 | | -0.299531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056879 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030957 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035108 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.040469 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044613 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025830 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9179 %
Double Excitation Contribution (+/-): 0.0082 % / 2.0739 %
||T1||/||T2|| : 6.8577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.442466 |
| 1 1 | 2 2 | 24 | | -0.230594 |
| 1 1 | 3 2 | 25 | | 0.823090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042461 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042265 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031714 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.038158 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031052 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050400 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045244 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.053548 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.050113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028859
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= 0.223185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132338 3.601109
2 0.223184 6.073148
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.746833558431134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8014 %
Double Excitation Contribution (+/-): 0.0114 % / 1.1873 %
||T1||/||T2|| : 9.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.842178 |
| 1 1 | 2 2 | 24 | | -0.335129 |
| 1 1 | 3 2 | 25 | | 0.302447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034725 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037780 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046390 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.047971 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4291 %
Double Excitation Contribution (+/-): 0.0047 % / 1.5662 %
||T1||/||T2|| : 7.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.242932 |
| 1 1 | 2 2 | 24 | | 0.807418 |
| 1 1 | 3 2 | 25 | | 0.382838 |
| 1 1 | 6 2 | 28 | | -0.299532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056879 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030956 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035108 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.040469 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044613 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025830 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025067
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132335 3.601010
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.837682938412139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8014 %
Double Excitation Contribution (+/-): 0.0114 % / 1.1873 %
||T1||/||T2|| : 9.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.842178 |
| 1 1 | 2 2 | 24 | | -0.335129 |
| 1 1 | 3 2 | 25 | | 0.302447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034725 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037780 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046390 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.047971 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021896
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.347790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1835007284 4.9933088230
2 0.2719490624 7.4001104233
3 0.3476891504 9.4611030579
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.786516903425269
@@ 2 2 -7.698068569386006
@@ 2 3 -7.622328481388269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1336 %
Double Excitation Contribution : 8.8664 %
||T1||/||T2|| : 3.2060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.772882 |
| 2 1 | 2 2 | 13 | | -0.530403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086252 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101761 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090869 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107562 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098154 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065059 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070314 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070099 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067881 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7885 %
Double Excitation Contribution : 8.2115 %
||T1||/||T2|| : 3.3434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.558303 |
| 2 1 | 2 2 | 13 | | 0.746891 |
| 2 1 | 4 2 | 15 | | 0.206258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076034 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.085228 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068661 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080851 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090764 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089641 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096980 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.095465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191613
Printed all double excitations greater than 0.057311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3222 %
Double Excitation Contribution : 8.6778 %
||T1||/||T2|| : 3.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.938264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090866 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123516 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100226 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.146436 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116652 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.071021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191125
Printed all double excitations greater than 0.058916
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= 0.347689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183501 4.993309
2 0.271949 7.400111
3 0.347689 9.461103
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 -7.622328478654361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1336 %
Double Excitation Contribution : 8.8664 %
||T1||/||T2|| : 3.2060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.772882 |
| 2 1 | 2 2 | 13 | | -0.530403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086252 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101761 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090869 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107562 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098154 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065059 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070314 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070099 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067881 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7885 %
Double Excitation Contribution : 8.2115 %
||T1||/||T2|| : 3.3434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.558303 |
| 2 1 | 2 2 | 13 | | 0.746891 |
| 2 1 | 4 2 | 15 | | 0.206258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076034 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.085228 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068661 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080851 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090764 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089641 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096980 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.095465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191613
Printed all double excitations greater than 0.057311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3222 %
Double Excitation Contribution : 8.6778 %
||T1||/||T2|| : 3.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.938264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090866 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123516 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100226 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.146436 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116652 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.071021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191125
Printed all double excitations greater than 0.058916
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= 0.271949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183504 4.993402
2 0.271952 7.400179
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.698066063562837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1336 %
Double Excitation Contribution : 8.8664 %
||T1||/||T2|| : 3.2060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.772889 |
| 2 1 | 2 2 | 13 | | -0.530392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086253 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101762 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090870 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107563 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098155 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065058 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070313 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070098 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067879 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7885 %
Double Excitation Contribution : 8.2115 %
||T1||/||T2|| : 3.3434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.558292 |
| 2 1 | 2 2 | 13 | | 0.746898 |
| 2 1 | 4 2 | 15 | | 0.206260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076033 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.085226 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068660 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080852 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090765 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089642 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096981 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.095466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191613
Printed all double excitations greater than 0.057311
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183508 4.993519
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.786509186963070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1384 %
Double Excitation Contribution : 8.8616 %
||T1||/||T2|| : 3.2070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.772912 |
| 2 1 | 2 2 | 13 | | -0.530403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086204 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101722 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090843 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107541 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098143 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065021 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070285 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070074 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067863 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190933
Printed all double excitations greater than 0.059537
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.332196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1645156059 4.4766973607
2 0.2632589124 7.1636394118
3 0.3321393813 9.0379723170
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.805502025912055
@@ 2 2 -7.706758719421956
@@ 2 3 -7.637878250471080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4748 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5170 %
||T1||/||T2|| : 8.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.704922 |
| 2 1 | 2 2 | 13 | | -0.613070 |
| 2 1 | 3 2 | 14 | | 0.258951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044768 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040513 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9979 %
Double Excitation Contribution (+/-): 0.0065 % / 1.9956 %
||T1||/||T2|| : 6.9962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.684769 |
| 2 1 | 2 2 | 13 | | 0.643693 |
| 2 1 | 4 2 | 15 | | 0.232547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037216 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046219 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039663 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052913 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045755 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031177 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038532 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031188 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038927 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0973 %
Double Excitation Contribution (+/-): 0.0070 % / 1.8957 %
||T1||/||T2|| : 7.1804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.322730 |
| 2 1 | 3 2 | 14 | | 0.923134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028351 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048709 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053898 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046004 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.054397 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027587
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= 0.332139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164516 4.476697
2 0.263259 7.163639
3 0.332139 9.037972
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 -7.637878252446034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4748 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5170 %
||T1||/||T2|| : 8.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.704922 |
| 2 1 | 2 2 | 13 | | -0.613070 |
| 2 1 | 3 2 | 14 | | 0.258951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044768 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040513 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9979 %
Double Excitation Contribution (+/-): 0.0065 % / 1.9956 %
||T1||/||T2|| : 6.9962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.684769 |
| 2 1 | 2 2 | 13 | | 0.643693 |
| 2 1 | 4 2 | 15 | | 0.232547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037216 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046219 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039663 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052913 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045755 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031177 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038532 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031188 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038927 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0973 %
Double Excitation Contribution (+/-): 0.0070 % / 1.8957 %
||T1||/||T2|| : 7.1804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.322730 |
| 2 1 | 3 2 | 14 | | 0.923134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028351 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048709 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053898 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046004 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.054397 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027587
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= 0.263259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164514 4.476653
2 0.263257 7.163581
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.706760849214240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4748 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5170 %
||T1||/||T2|| : 8.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.704927 |
| 2 1 | 2 2 | 13 | | -0.613065 |
| 2 1 | 3 2 | 14 | | 0.258950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044769 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040514 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9979 %
Double Excitation Contribution (+/-): 0.0065 % / 1.9956 %
||T1||/||T2|| : 6.9963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.684764 |
| 2 1 | 2 2 | 13 | | 0.643697 |
| 2 1 | 4 2 | 15 | | 0.232548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037216 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046218 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039662 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052913 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045754 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031177 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038532 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031188 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038927 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028299
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164512 4.476592
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.805505891351661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4748 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5170 %
||T1||/||T2|| : 8.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.704927 |
| 2 1 | 2 2 | 13 | | -0.613065 |
| 2 1 | 3 2 | 14 | | 0.258950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044769 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040514 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024700
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.347790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1835007284 4.9933088230
2 0.2719490624 7.4001104233
3 0.3476891504 9.4611030579
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.786516903425269
@@ 3 2 -7.698068569386008
@@ 3 3 -7.622328481388270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1336 %
Double Excitation Contribution : 8.8664 %
||T1||/||T2|| : 3.2060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.772882 |
| 3 1 | 2 2 | 13 | | -0.530403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086252 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101761 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090869 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107562 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098154 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065059 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070314 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070099 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067881 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7885 %
Double Excitation Contribution : 8.2115 %
||T1||/||T2|| : 3.3434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.558303 |
| 3 1 | 2 2 | 13 | | 0.746891 |
| 3 1 | 4 2 | 15 | | 0.206258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076034 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.085228 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068661 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080851 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090764 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089641 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096980 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.095465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191613
Printed all double excitations greater than 0.057311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3222 %
Double Excitation Contribution : 8.6778 %
||T1||/||T2|| : 3.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.938264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090866 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123516 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100226 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.146436 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116652 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.071021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191125
Printed all double excitations greater than 0.058916
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= 0.347689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183501 4.993309
2 0.271949 7.400111
3 0.347689 9.461103
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 -7.622328478654361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1336 %
Double Excitation Contribution : 8.8664 %
||T1||/||T2|| : 3.2060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.772882 |
| 3 1 | 2 2 | 13 | | -0.530403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086252 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101761 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090869 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107562 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098154 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065059 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070314 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070099 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067881 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7885 %
Double Excitation Contribution : 8.2115 %
||T1||/||T2|| : 3.3434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.558303 |
| 3 1 | 2 2 | 13 | | 0.746891 |
| 3 1 | 4 2 | 15 | | 0.206258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076034 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.085228 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068661 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080851 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090764 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089641 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096980 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.095465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191613
Printed all double excitations greater than 0.057311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3222 %
Double Excitation Contribution : 8.6778 %
||T1||/||T2|| : 3.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.938264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090866 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123516 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100226 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.146436 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116652 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.071021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191125
Printed all double excitations greater than 0.058916
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= 0.271949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183504 4.993402
2 0.271952 7.400179
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.698066063562838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1336 %
Double Excitation Contribution : 8.8664 %
||T1||/||T2|| : 3.2060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.772889 |
| 3 1 | 2 2 | 13 | | -0.530392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086253 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101762 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090870 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107563 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098155 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065058 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070313 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070098 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067879 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7885 %
Double Excitation Contribution : 8.2115 %
||T1||/||T2|| : 3.3434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.558292 |
| 3 1 | 2 2 | 13 | | 0.746898 |
| 3 1 | 4 2 | 15 | | 0.206260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076033 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.085226 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068660 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080852 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090765 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089642 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096981 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.095466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191613
Printed all double excitations greater than 0.057311
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183508 4.993519
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.786509186963069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1384 %
Double Excitation Contribution : 8.8616 %
||T1||/||T2|| : 3.2070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.772912 |
| 3 1 | 2 2 | 13 | | -0.530403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086204 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101722 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090843 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107541 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098143 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065021 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070285 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070074 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067863 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190933
Printed all double excitations greater than 0.059537
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.332196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1645156059 4.4766973607
2 0.2632589124 7.1636394118
3 0.3321393813 9.0379723170
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.805502025912054
@@ 3 2 -7.706758719421957
@@ 3 3 -7.637878250471081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4748 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5170 %
||T1||/||T2|| : 8.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.704922 |
| 3 1 | 2 2 | 13 | | -0.613070 |
| 3 1 | 3 2 | 14 | | 0.258951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044768 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040513 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9979 %
Double Excitation Contribution (+/-): 0.0065 % / 1.9956 %
||T1||/||T2|| : 6.9962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.684769 |
| 3 1 | 2 2 | 13 | | 0.643693 |
| 3 1 | 4 2 | 15 | | 0.232547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037216 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046219 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039663 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052913 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045755 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031177 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038532 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031188 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038927 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0973 %
Double Excitation Contribution (+/-): 0.0070 % / 1.8957 %
||T1||/||T2|| : 7.1804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.322730 |
| 3 1 | 3 2 | 14 | | 0.923134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028351 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048709 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053898 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046004 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.054397 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027587
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= 0.332139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164516 4.476697
2 0.263259 7.163639
3 0.332139 9.037972
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 -7.637878252446034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4748 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5170 %
||T1||/||T2|| : 8.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.704922 |
| 3 1 | 2 2 | 13 | | -0.613070 |
| 3 1 | 3 2 | 14 | | 0.258951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044768 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040513 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9979 %
Double Excitation Contribution (+/-): 0.0065 % / 1.9956 %
||T1||/||T2|| : 6.9962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.684769 |
| 3 1 | 2 2 | 13 | | 0.643693 |
| 3 1 | 4 2 | 15 | | 0.232547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037216 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046219 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039663 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052913 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045755 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031177 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038532 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031188 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038927 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0973 %
Double Excitation Contribution (+/-): 0.0070 % / 1.8957 %
||T1||/||T2|| : 7.1804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.322730 |
| 3 1 | 3 2 | 14 | | 0.923134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028351 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048709 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053898 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046004 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.054397 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027587
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= 0.263259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164514 4.476653
2 0.263257 7.163581
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.706760849214241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4748 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5170 %
||T1||/||T2|| : 8.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.704927 |
| 3 1 | 2 2 | 13 | | -0.613065 |
| 3 1 | 3 2 | 14 | | 0.258950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044769 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040514 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9979 %
Double Excitation Contribution (+/-): 0.0065 % / 1.9956 %
||T1||/||T2|| : 6.9963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.684764 |
| 3 1 | 2 2 | 13 | | 0.643697 |
| 3 1 | 4 2 | 15 | | 0.232548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037216 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046218 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039662 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052913 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045754 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031177 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038532 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031188 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038927 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028299
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164512 4.476592
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.805505891351659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4748 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5170 %
||T1||/||T2|| : 8.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.704927 |
| 3 1 | 2 2 | 13 | | -0.613065 |
| 3 1 | 3 2 | 14 | | 0.258950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044769 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040514 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024700
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.721523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3438767223 9.3573616114
2 0.5878021565 15.9949103188
3 0.7151988632 19.4615510521
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.626140909513145
@@ 4 2 -7.382215475357739
@@ 4 3 -7.254818768649168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1978 %
Double Excitation Contribution : 8.8022 %
||T1||/||T2|| : 3.2188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.950869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099417 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120304 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106586 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.129318 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117145 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.063617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5780 %
Double Excitation Contribution : 97.4220 %
||T1||/||T2|| : 0.1627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.053066 |
| 4 1 | 2 2 | 6 | | -0.045423 |
| 4 1 | 3 2 | 7 | | -0.144394 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.300858 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.363612 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.220540 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.363612 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.387818 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.243887 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.220540 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.243887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8645
Printed all single excitations greater than 0.032112
Printed all double excitations greater than 0.197405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3633 %
Double Excitation Contribution : 92.6367 %
||T1||/||T2|| : 0.2819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.119928 |
| 4 1 | 3 2 | 7 | | 0.239720 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.475991 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.226137 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.226094 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.429539 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.218781 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.215026 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.218778 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.215027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8794
Printed all single excitations greater than 0.054271
Printed all double excitations greater than 0.192496
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= 0.715199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343877 9.357368
2 0.587812 15.995187
3 0.715209 19.461817
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.254809004997674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1979 %
Double Excitation Contribution : 8.8021 %
||T1||/||T2|| : 3.2188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.950869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099417 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120304 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106586 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.129318 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117145 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.063617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5781 %
Double Excitation Contribution : 97.4219 %
||T1||/||T2|| : 0.1627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.053065 |
| 4 1 | 2 2 | 6 | | -0.045425 |
| 4 1 | 3 2 | 7 | | -0.144396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.300853 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.363610 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.220538 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.363609 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.387822 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.243889 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.220538 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.243889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8645
Printed all single excitations greater than 0.032113
Printed all double excitations greater than 0.197405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3632 %
Double Excitation Contribution : 92.6368 %
||T1||/||T2|| : 0.2819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.119928 |
| 4 1 | 3 2 | 7 | | 0.239718 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.475994 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.226141 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.226098 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.429536 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.218779 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.215024 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.218775 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.215026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8794
Printed all single excitations greater than 0.054271
Printed all double excitations greater than 0.192496
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= 0.587812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343882 9.357509
2 0.588010 16.000567
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= 0.588010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343882 9.357509
2 0.588010 16.000559
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.382007890402424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2017 %
Double Excitation Contribution : 8.7983 %
||T1||/||T2|| : 3.2196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.950890 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099383 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120267 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106563 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.129293 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117136 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.063620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190999
Printed all double excitations greater than 0.059324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5797 %
Double Excitation Contribution : 97.4203 %
||T1||/||T2|| : 0.1627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.053040 |
| 4 1 | 2 2 | 6 | | -0.045454 |
| 4 1 | 3 2 | 7 | | -0.144451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.300818 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.363579 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.220571 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.363579 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.387801 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.243911 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.220570 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.243911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8645
Printed all single excitations greater than 0.032123
Printed all double excitations greater than 0.197403
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343891 9.357750
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.626126622461641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2089 %
Double Excitation Contribution : 8.7911 %
||T1||/||T2|| : 3.2211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.950928 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099309 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120199 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106511 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.129249 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117111 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.063617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191007
Printed all double excitations greater than 0.059299
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.707464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3438141700 9.3556594754
2 0.5791693166 15.7599987971
3 0.7005325628 19.0624607170
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.626203461860596
@@ 4 2 -7.390848315194907
@@ 4 3 -7.269485069048748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9308 %
Double Excitation Contribution (+/-): 0.0064 % / 2.0628 %
||T1||/||T2|| : 6.8795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984851 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050538 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061381 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053552 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.066224 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060558 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0144 % / 99.9856 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.302406 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.369330 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.228744 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.369330 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.405604 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.258641 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.228744 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.258641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8759
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 : 19.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8295 %
Double Excitation Contribution (+/-): 0.0080 % / 99.1624 %
||T1||/||T2|| : 0.0915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.068651 |
| 4 1 | 3 2 | 7 | | 0.057333 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.509684 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.288018 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.326681 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.509684 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.288018 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.326681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.018216
Printed all double excitations greater than 0.199169
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= 0.700533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343814 9.355652
2 0.579181 15.760310
3 0.700544 19.062774
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.269473543958378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9308 %
Double Excitation Contribution (+/-): 0.0064 % / 2.0628 %
||T1||/||T2|| : 6.8795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984851 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050538 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061381 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053552 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.066224 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060558 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0144 % / 99.9856 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.302406 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.369330 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.228744 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.369330 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.405604 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.258641 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.228744 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.258641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8759
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 : 19.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8295 %
Double Excitation Contribution (+/-): 0.0080 % / 99.1624 %
||T1||/||T2|| : 0.0915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.068651 |
| 4 1 | 3 2 | 7 | | 0.057333 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.509684 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.288018 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.326681 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.509684 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.288018 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.326681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.018216
Printed all double excitations greater than 0.199169
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= 0.579181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343809 9.355517
2 0.579375 15.765585
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= 0.579375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343809 9.355517
2 0.579374 15.765577
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.390643336862349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9308 %
Double Excitation Contribution (+/-): 0.0064 % / 2.0628 %
||T1||/||T2|| : 6.8795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984851 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050538 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061381 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053552 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.066224 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060558 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0145 % / 99.9855 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.302384 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.369304 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.228782 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.369304 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.405572 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.258661 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.228782 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.258661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8759
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= 0.343809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343818 9.355752
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.626200067127463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9332 %
Double Excitation Contribution (+/-): 0.0064 % / 2.0604 %
||T1||/||T2|| : 6.8835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984864 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050480 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061326 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053512 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.066190 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060545 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028753
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9124901029
Total MP2 energy: -7.9589419833
Total CC2 energy: -7.9590546488
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1529400 | 4.16171 | 33566.440 | 96.46 |
| ^1A1 | 2 | 0.2500699 | 6.80475 | 54883.992 | 96.19 |
| ^1A1 | 3 | 0.2718511 | 7.39744 | 59664.416 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1347336 | 3.66629 | 29570.612 | 99.49 |
| ^3A1 | 2 | 0.2265237 | 6.16402 | 49716.209 | 99.29 |
| ^3A1 | 3 | 0.2712432 | 7.38090 | 59530.993 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1915272 | 5.21172 | 42035.361 | 95.68 |
| ^1B1 | 2 | 0.2777885 | 7.55901 | 60967.518 | 95.73 |
| ^1B1 | 3 | 0.3567832 | 9.70857 | 78304.863 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1689917 | 4.59850 | 37089.391 | 99.47 |
| ^3B1 | 2 | 0.2677617 | 7.28617 | 58766.896 | 98.98 |
| ^3B1 | 3 | 0.3384965 | 9.21096 | 74291.388 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1915272 | 5.21172 | 42035.361 | 95.68 |
| ^1B2 | 2 | 0.2777885 | 7.55901 | 60967.518 | 95.73 |
| ^1B2 | 3 | 0.3567832 | 9.70857 | 78304.863 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1689917 | 4.59850 | 37089.391 | 99.47 |
| ^3B2 | 2 | 0.2677617 | 7.28617 | 58766.896 | 98.98 |
| ^3B2 | 3 | 0.3384965 | 9.21096 | 74291.388 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3514645 | 9.56384 | 77137.545 | 95.63 |
| ^1A2 | 2 | 0.7179203 | 19.53560 | 157565.287 | 0.05 |
| ^1A2 | 3 | 0.7869697 | 21.41453 | 172719.875 | 85.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3519326 | 9.57657 | 77240.277 | 99.21 |
| ^3A2 | 2 | 0.7177355 | 19.53058 | 157524.737 | 0.00 |
| ^3A2 | 3 | 0.7861764 | 21.39295 | 172545.774 | 98.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8061146943
2 ^1A1 -7.7089847790
3 ^1A1 -7.6872035625
1 ^3A1 -7.8243210267
2 ^3A1 -7.7325309299
3 ^3A1 -7.6878114822
1 ^1B1 -7.7675274491
2 ^1B1 -7.6812661928
3 ^1B1 -7.6022714381
1 ^3B1 -7.7900629494
2 ^3B1 -7.6912929685
3 ^3B1 -7.6205581754
1 ^1B2 -7.7675274491
2 ^1B2 -7.6812661928
3 ^1B2 -7.6022714381
1 ^3B2 -7.7900629494
2 ^3B2 -7.6912929685
3 ^3B2 -7.6205581754
1 ^1A2 -7.6075901304
2 ^1A2 -7.2411343692
3 ^1A2 -7.1720849865
1 ^3A2 -7.6071220497
2 ^3A2 -7.2413191283
3 ^3A2 -7.1728782482
Total SCF energy: -7.9124901029
Total RSTAR energy: -7.9590546488
Total CCSD energy: -7.9698760237
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1452025 | 3.95116 | 31868.269 | 91.98 |
| ^1A1 | 2 | 0.2427186 | 6.60471 | 53270.579 | 91.99 |
| ^1A1 | 3 | 0.2669142 | 7.26310 | 58580.886 | 92.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1323200 | 3.60061 | 29040.877 | 98.83 |
| ^3A1 | 2 | 0.2232014 | 6.07362 | 48987.042 | 98.46 |
| ^3A1 | 3 | 0.2660303 | 7.23905 | 58386.892 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1836907 | 4.99848 | 40315.446 | 91.29 |
| ^1B1 | 2 | 0.2720775 | 7.40360 | 59714.098 | 91.93 |
| ^1B1 | 3 | 0.3477900 | 9.46385 | 76331.091 | 91.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1645743 | 4.47830 | 36119.891 | 98.51 |
| ^3B1 | 2 | 0.2633346 | 7.16570 | 57795.262 | 98.03 |
| ^3B1 | 3 | 0.3321958 | 9.03951 | 72908.559 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1836907 | 4.99848 | 40315.446 | 91.29 |
| ^1B2 | 2 | 0.2720775 | 7.40360 | 59714.098 | 91.93 |
| ^1B2 | 3 | 0.3477900 | 9.46385 | 76331.091 | 91.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1645743 | 4.47830 | 36119.891 | 98.51 |
| ^3B2 | 2 | 0.2633346 | 7.16570 | 57795.262 | 98.03 |
| ^3B2 | 3 | 0.3321958 | 9.03951 | 72908.559 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3440056 | 9.36087 | 75500.497 | 91.36 |
| ^1A2 | 2 | 0.5945237 | 16.17781 | 130482.858 | 2.79 |
| ^1A2 | 3 | 0.7215227 | 19.63363 | 158355.924 | 8.69 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3438779 | 9.35739 | 75472.471 | 97.97 |
| ^3A2 | 2 | 0.5861157 | 15.94902 | 128637.537 | 0.00 |
| ^3A2 | 3 | 0.7074642 | 19.25108 | 155270.453 | 0.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8246735056
2 ^1A1 -7.7271574022
3 ^1A1 -7.7029618636
1 ^3A1 -7.8375560517
2 ^3A1 -7.7466746341
3 ^3A1 -7.7038457660
1 ^1B1 -7.7861853360
2 ^1B1 -7.6977985736
3 ^1B1 -7.6220859806
1 ^3B1 -7.8053016916
2 ^3B1 -7.7065414336
3 ^3B1 -7.6376801833
1 ^1B2 -7.7861853360
2 ^1B2 -7.6977985736
3 ^1B2 -7.6220859806
1 ^3B2 -7.8053016916
2 ^3B2 -7.7065414336
3 ^3B2 -7.6376801833
1 ^1A2 -7.6258704455
2 ^1A2 -7.3753523727
3 ^1A2 -7.2483533373
1 ^3A2 -7.6259981417
2 ^3A2 -7.3837602759
3 ^3A2 -7.2624117781
Total SCF energy: -7.9124901029
Total RSTAR energy: -7.9698760237
Total CC3 energy: -7.9700176318
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1449154 | 3.94335 | 31805.264 | 91.78 |
| ^1A1 | 2 | 0.2426007 | 6.60150 | 53244.709 | 91.87 |
| ^1A1 | 3 | 0.2667985 | 7.25996 | 58555.503 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1323347 | 3.60101 | 29044.108 | 98.80 |
| ^3A1 | 2 | 0.2231841 | 6.07315 | 48983.242 | 98.43 |
| ^3A1 | 3 | 0.2659307 | 7.23634 | 58365.034 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1835084 | 4.99352 | 40275.448 | 91.14 |
| ^1B1 | 2 | 0.2719516 | 7.40018 | 59686.470 | 91.79 |
| ^1B1 | 3 | 0.3476892 | 9.46110 | 76308.948 | 91.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1645117 | 4.47659 | 36106.153 | 98.47 |
| ^3B1 | 2 | 0.2632568 | 7.16358 | 57778.185 | 98.00 |
| ^3B1 | 3 | 0.3321394 | 9.03797 | 72896.167 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1835084 | 4.99352 | 40275.448 | 91.14 |
| ^1B2 | 2 | 0.2719516 | 7.40018 | 59686.470 | 91.79 |
| ^1B2 | 3 | 0.3476892 | 9.46110 | 76308.948 | 91.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1645117 | 4.47659 | 36106.153 | 98.47 |
| ^3B2 | 2 | 0.2632568 | 7.16358 | 57778.185 | 98.00 |
| ^3B2 | 3 | 0.3321394 | 9.03797 | 72896.167 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3438910 | 9.35775 | 75475.352 | 91.21 |
| ^1A2 | 2 | 0.5880097 | 16.00056 | 129053.220 | 2.58 |
| ^1A2 | 3 | 0.7152086 | 19.46182 | 156970.148 | 7.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3438176 | 9.35575 | 75459.233 | 97.93 |
| ^3A2 | 2 | 0.5793743 | 15.76558 | 127157.959 | 0.00 |
| ^3A2 | 3 | 0.7005441 | 19.06277 | 153751.654 | 0.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8251021836
2 ^1A1 -7.7274168866
3 ^1A1 -7.7032191261
1 ^3A1 -7.8376829384
2 ^3A1 -7.7468335584
3 ^3A1 -7.7040869686
1 ^1B1 -7.7865091870
2 ^1B1 -7.6980660636
3 ^1B1 -7.6223284787
1 ^3B1 -7.8055058914
2 ^3B1 -7.7067608492
3 ^3B1 -7.6378782524
1 ^1B2 -7.7865091870
2 ^1B2 -7.6980660636
3 ^1B2 -7.6223284787
1 ^3B2 -7.8055058914
2 ^3B2 -7.7067608492
3 ^3B2 -7.6378782524
1 ^1A2 -7.6261266225
2 ^1A2 -7.3820078904
3 ^1A2 -7.2548090050
1 ^3A2 -7.6262000671
2 ^3A2 -7.3906433369
3 ^3A2 -7.2694735440
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 619.731 104.435
Date and time (Linux) : Wed Oct 9 17:24:37 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 20 seconds
Total wall time used in DALTON: 1 minute 45 seconds
Date and time (Linux) : Wed Oct 9 17:24:37 2019
Host name : nazare062.cluster
Reference in New Issue Copy Permalink