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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 16:36:01 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
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-pVDZ
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=9.0 Atoms=1
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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
----------------------------
9 : 0.00000000 0.00000000 0.35060596 Isotope 1
3 : 0.00000000 0.00000000 -0.94939404 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
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 54 30
----------------------------------------------------------------------
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 -0.9493940396
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3506059604
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.424834 0.000000 1.000000 0.000000
IC 2.424834 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 208417.98 MHz ( 6.952076 cm-1)
@ Nuclear repulsion energy : 20.769230769231 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li dxy 11
30 F dxy 26
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 0.30727152 0.78100626 2.60515647
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 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: 6 2 2 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
-26.390363 -3.078868 -1.285779 -0.449827 -0.178569
-0.105793
Huckel EWMO eigenvalues for symmetry : 2
-0.746906 -0.113094
Huckel EWMO eigenvalues for symmetry : 3
-0.746906 -0.113094
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:36:01 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 12
@ 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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 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 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -104.504293703 2.58D+00 -1.05D+02 4 1 1 0
Virial theorem: -V/T = 1.911220
@ MULPOP Li 0.49; F -0.49;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.821760540 6.31D-01 -3.17D-01 4 1 1 0
Virial theorem: -V/T = 1.932045
@ MULPOP Li 0.39; F -0.39;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -104.903616677 2.87D-01 -8.19D-02 4 1 1 0
Virial theorem: -V/T = 1.937763
@ MULPOP Li 0.30; F -0.30;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -104.965343770 3.20D-01 -6.17D-02 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.945589
@ MULPOP Li 0.17; F -0.17;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -105.010575029 2.48D-01 -4.52D-02 4 1 1 0
Virial theorem: -V/T = 1.947323
@ MULPOP Li 0.10; F -0.10;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -105.051774034 3.43D-01 -4.12D-02 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 2 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.957816
@ MULPOP Li -0.08; F 0.08;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -105.058651057 1.60D-01 -6.88D-03 4 1 1 0
Virial theorem: -V/T = 1.951565
@ MULPOP Li -0.04; F 0.04;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -105.066302191 1.77D-01 -7.65D-03 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.958037
@ MULPOP Li -0.14; F 0.14;
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 9 -105.072879613 3.26D-02 -6.58D-03 4 1 1 0
Virial theorem: -V/T = 1.959255
@ MULPOP Li -0.22; F 0.22;
-----------------------------------------------------------------------------
@ 10 -105.073094549 1.84D-02 -2.15D-04 4 1 1 0
Virial theorem: -V/T = 1.959776
@ MULPOP Li -0.24; F 0.24;
-----------------------------------------------------------------------------
@ 11 -105.073131817 1.00D-02 -3.73D-05 4 1 1 0
Virial theorem: -V/T = 1.959796
@ MULPOP Li -0.25; F 0.25;
-----------------------------------------------------------------------------
@ 12 -105.073145187 1.53D-03 -1.34D-05 4 1 1 0
Virial theorem: -V/T = 1.959852
@ MULPOP Li -0.25; F 0.25;
-----------------------------------------------------------------------------
@ 13 -105.073145510 2.21D-04 -3.24D-07 4 1 1 0
Virial theorem: -V/T = 1.959837
@ MULPOP Li -0.25; F 0.25;
-----------------------------------------------------------------------------
@ 14 -105.073145519 5.26D-05 -8.96D-09 4 1 1 0
Virial theorem: -V/T = 1.959837
@ MULPOP Li -0.25; F 0.25;
-----------------------------------------------------------------------------
@ 15 -105.073145520 6.46D-06 -3.53D-10 4 1 1 0
Virial theorem: -V/T = 1.959836
@ MULPOP Li -0.25; F 0.25;
-----------------------------------------------------------------------------
@ 16 -105.073145520 7.66D-07 -7.30D-12 4 1 1 0
@ *** DIIS converged in 16 iterations !
@ Converged SCF energy, gradient: -105.073145519571 7.66D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.67367996 -3.43343948 -1.62391077 -0.25737103 0.03709280
0.07362518 0.15135919 0.29574368 0.33548430 0.41552607
0.67237594 1.71296128 2.34044423 3.58725338 4.64053808
7.75504807
2 B1 -1.09672189 0.04218365 0.20593621 0.35577572 1.44611096
3.38808032
3 B2 -1.09672189 0.04218365 0.20593621 0.35577572 1.44611096
3.38808032
4 A2 0.33548430 3.58725338
E(LUMO) : 0.03709280 au (symmetry 1)
- E(HOMO) : -0.25737103 au (symmetry 1)
------------------------------------------
gap : 0.29446383 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.045 0.011
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.073145519571
@ Nuclear repulsion: 20.769230769231
@ Electronic energy: -125.842376288802
@ Final gradient norm: 0.000000766288
Date and time (Linux) : Wed Oct 9 16:36:01 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 -0.0015 -0.8643 0.4319 -0.6156 -0.0509 -0.5037 0.1687
2 Li :s -0.0040 -0.0473 0.0146 -0.7723 -0.4351 -0.4481 -0.7697
3 Li :s 0.0003 0.0126 0.0075 -0.3312 0.4588 1.3301 1.1684
4 Li :pz -0.0003 -0.0151 -0.0353 0.4080 0.0056 0.4942 0.1642
5 Li :pz 0.0001 0.0110 0.0136 -0.2291 0.9560 -0.3693 -0.3780
6 Li :dxx 0.0008 0.0052 -0.0099 0.1109 -0.0163 -0.0060 -0.2529
7 Li :dyy 0.0008 0.0052 -0.0099 0.1109 -0.0163 -0.0060 -0.2529
8 Li :dzz 0.0009 0.0168 -0.0017 0.0427 0.0144 -0.1395 -0.0233
9 F :s -1.0012 -0.0048 -0.0243 0.0730 -0.0033 0.0519 -0.0093
10 F :s -0.0078 -0.4285 -0.9992 0.5142 -0.0696 0.2494 -0.0623
11 F :s 0.0047 0.2804 0.0346 -0.2670 -0.0412 -0.4128 -0.0882
12 F :pz 0.0034 0.2860 -0.2661 -0.7414 0.0265 -0.6071 0.5044
13 F :pz -0.0027 -0.1939 0.0350 0.2005 0.0519 0.1579 0.1277
14 F :dxx 0.0010 0.0022 -0.0122 0.0184 -0.0025 0.0201 -0.0126
15 F :dyy 0.0010 0.0022 -0.0122 0.0184 -0.0025 0.0201 -0.0126
16 F :dzz 0.0007 -0.0289 0.0054 0.0168 0.0039 0.0028 0.0089
Orbital 8 9 10 11 12 13 14
1 Li :s -0.6040 0.0000 -0.3764 1.2924 -0.8902 -2.6203 -0.0000
2 Li :s -0.8125 0.0000 0.0307 4.3390 -2.1504 -6.2032 -0.0000
3 Li :s 0.8186 -0.0000 -0.1090 0.2482 -0.1114 0.4750 0.0000
4 Li :pz -1.5126 -0.0000 -0.0461 0.7281 0.7388 -0.6868 -0.0000
5 Li :pz 0.7714 0.0000 0.1089 -0.2817 -0.1987 0.2687 0.0000
6 Li :dxx 0.0139 -0.4990 -0.2131 -1.2115 0.4732 1.2072 0.0503
7 Li :dyy 0.0139 0.4990 -0.2131 -1.2115 0.4732 1.2072 -0.0503
8 Li :dzz -0.3633 -0.0000 0.6692 -0.9647 0.9072 1.2498 0.0000
9 F :s 0.0310 0.0000 0.0763 -0.0394 0.2602 -0.7113 -0.0000
10 F :s 0.4331 0.0000 0.3720 -0.2903 1.1697 -2.6967 0.0000
11 F :s 0.5446 -0.0000 -0.5149 -0.5387 -1.5008 5.0399 0.0000
12 F :pz -0.1868 -0.0000 -0.5995 0.1725 1.1787 0.3425 0.0000
13 F :pz 0.3276 0.0000 -0.1133 -0.4112 -2.1607 -1.1165 -0.0000
14 F :dxx 0.0072 -0.0109 0.0220 0.0021 0.0819 -0.0403 -0.5014
15 F :dyy 0.0072 0.0109 0.0220 0.0021 0.0819 -0.0403 0.5014
16 F :dzz -0.0066 -0.0000 0.0142 -0.0213 0.0075 -0.2824 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.0218 0.0167 1.4980 0.3720 -0.8777 0.1363
2 Li :px 0.0089 -1.0135 -0.8619 -0.1740 0.3091 -0.0750
3 Li :dxz 0.0228 -0.0101 0.0220 1.1242 -0.4275 -0.0470
4 F :px -1.0383 0.1004 -0.2875 -0.1385 -1.3220 0.1056
5 F :px 0.0517 -0.0115 -0.2438 -0.3326 2.2117 -0.1093
6 F :dxz 0.0496 -0.0037 0.0083 0.0276 0.0187 1.0028
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.0218 0.0167 1.4980 0.3720 -0.8777 0.1363
2 Li :py 0.0089 -1.0135 -0.8619 -0.1740 0.3091 -0.0750
3 Li :dyz 0.0228 -0.0101 0.0220 1.1242 -0.4275 -0.0470
4 F :py -1.0383 0.1004 -0.2875 -0.1385 -1.3220 0.1056
5 F :py 0.0517 -0.0115 -0.2438 -0.3326 2.2117 -0.1093
6 F :dyz 0.0496 -0.0037 0.0083 0.0276 0.0187 1.0028
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9981 -0.1005
2 F :dxy -0.0218 1.0029
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:36:01 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -105.3376741480678476
Iter. 1: Coupled cluster CC2 energy : -105.3371959600450083
Iter. 2: Coupled cluster CC2 energy : -105.3471601749614734
Iter. 3: Coupled cluster CC2 energy : -105.3533860321877142
Iter. 4: Coupled cluster CC2 energy : -105.3525876423329208
Iter. 5: Coupled cluster CC2 energy : -105.3524590459066559
Iter. 6: Coupled cluster CC2 energy : -105.3527058271807277
Iter. 7: Coupled cluster CC2 energy : -105.3527245337976836
Iter. 8: Coupled cluster CC2 energy : -105.3527009955727323
Iter. 9: Coupled cluster CC2 energy : -105.3527019794150021
Iter. 10: Coupled cluster CC2 energy : -105.3527035277303696
Iter. 11: Coupled cluster CC2 energy : -105.3527042485808494
Iter. 12: Coupled cluster CC2 energy : -105.3527041871568031
Iter. 13: Coupled cluster CC2 energy : -105.3527041963300235
CC2 energy converged to within 0.10D-07 is -105.352704196330
Final 2-norm of the CC vector function: 9.80706324D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0731455196
Total MP2 energy: -105.3376741481
Total CC2 energy: -105.3527041963
+--------------------------------------------+
! 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: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1494972216 4.0680263339
2 0.1746385869 4.7521576848
3 0.2104487819 5.7266026618
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.203206974779292
@@ 1 2 -105.178065609475965
@@ 1 3 -105.142255414392309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5243 %
Double Excitation Contribution : 11.4757 %
||T1||/||T2|| : 2.7774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.916418 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.260340 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.100301 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.130380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.188175
Printed all double excitations greater than 0.067752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2360 %
Double Excitation Contribution : 3.7640 %
||T1||/||T2|| : 5.0564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.205381 |
| 1 1 | 2 4 | 38 | | 0.724230 |
| 1 1 | 3 4 | 39 | | -0.576070 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.063384 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.066372 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.071650 |
| 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.056646 |
| 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | -0.055324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.038802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8286 %
Double Excitation Contribution : 8.1714 %
||T1||/||T2|| : 3.3523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.518246 |
| 1 1 | 3 4 | 39 | | 0.800619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.184780 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.065540 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.067715 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.099397 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.075442 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.068221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.191654
Printed all double excitations greater than 0.057171
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0309443206 0.8420377971
2 0.1367605701 3.7214444177
3 0.2047643146 5.5719204378
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.321759875724396
@@ 1 2 -105.215943626230697
@@ 1 3 -105.147939881702371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6139 %
Double Excitation Contribution (+/-): 0.0646 % / 0.3215 %
||T1||/||T2|| : 16.0623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.290247 |
| 1 1 | 2 4 | 38 | | 0.690546 |
| 1 1 | 3 4 | 39 | | -0.611042 |
| 1 1 | 6 4 | 42 | | 0.210742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026362 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.015426 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.012930 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.018765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199614
Printed all double excitations greater than 0.012427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0701 %
Double Excitation Contribution (+/-): 0.1567 % / 1.7732 %
||T1||/||T2|| : 7.1286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.884912 |
| 1 1 | 2 4 | 38 | | 0.413588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.097467 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.043263 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.030588 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.038781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198061
Printed all double excitations greater than 0.027784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4388 %
Double Excitation Contribution (+/-): 0.1569 % / 2.4043 %
||T1||/||T2|| : 6.1680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.214251 |
| 1 1 | 2 4 | 38 | | 0.587400 |
| 1 1 | 3 4 | 39 | | 0.756758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.038294 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.115144 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.043904 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.036287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197422
Printed all double excitations greater than 0.032008
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.941
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1451011156 3.9484022060
2 0.2679580171 7.2915085566
3 0.3957570112 10.7690960861
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.207603080725349
@@ 2 2 -105.084746179188855
@@ 2 3 -104.956947185110039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6788 %
Double Excitation Contribution : 11.3212 %
||T1||/||T2|| : 2.7988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.918992 |
| 2 1 | 2 4 | 17 | | -0.203105 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.263831 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.110226 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.070673 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.096287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.188339
Printed all double excitations greater than 0.067294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0408 %
Double Excitation Contribution : 8.9592 %
||T1||/||T2|| : 3.1878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | 0.929736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.179465 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.135783 |
| 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.078506 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.092663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.190831
Printed all double excitations greater than 0.059864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9816 %
Double Excitation Contribution : 9.0184 %
||T1||/||T2|| : 3.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | 0.947084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.068271 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.185027 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | -0.104955 |
| 2 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.104682 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.084662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.190769
Printed all double excitations greater than 0.060061
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1359605757 3.6996754623
2 0.2474374374 6.7331151777
3 0.3867934873 10.5251861932
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.216743620647577
@@ 2 2 -105.105266758903596
@@ 2 3 -104.965910709015574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8123 %
Double Excitation Contribution (+/-): 0.1490 % / 2.0387 %
||T1||/||T2|| : 6.6866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.926854 |
| 2 1 | 2 4 | 17 | | -0.341374 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.104139 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.047890 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.032671 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.051202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9180 %
Double Excitation Contribution (+/-): 0.1332 % / 1.9488 %
||T1||/||T2|| : 6.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.312849 |
| 2 1 | 2 4 | 17 | | 0.925717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081479 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.032511 |
| 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.041514 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.064452 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.032618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3012 %
Double Excitation Contribution (+/-): 0.1318 % / 1.5669 %
||T1||/||T2|| : 7.6070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | -0.979174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.087432 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.043841 |
| 2 1 1 1 | 3 7 2 3 | 8 31 | (-) 1028 | 0.041927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026067
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.941
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1451011156 3.9484022060
2 0.2679580171 7.2915085566
3 0.3957570112 10.7690960861
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.207603080725349
@@ 3 2 -105.084746179188855
@@ 3 3 -104.956947185110039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6788 %
Double Excitation Contribution : 11.3212 %
||T1||/||T2|| : 2.7988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.918992 |
| 3 1 | 2 4 | 17 | | -0.203105 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.263831 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.110226 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.070673 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.096287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.188339
Printed all double excitations greater than 0.067294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0408 %
Double Excitation Contribution : 8.9592 %
||T1||/||T2|| : 3.1878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | 0.929736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.179465 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.135783 |
| 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.078506 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.092663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.190831
Printed all double excitations greater than 0.059864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9816 %
Double Excitation Contribution : 9.0184 %
||T1||/||T2|| : 3.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | 0.947084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.068271 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.185027 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | -0.104955 |
| 3 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.104682 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.084662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.190769
Printed all double excitations greater than 0.060061
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1359605757 3.6996754623
2 0.2474374374 6.7331151777
3 0.3867934873 10.5251861932
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.216743620647577
@@ 3 2 -105.105266758903596
@@ 3 3 -104.965910709015574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8123 %
Double Excitation Contribution (+/-): 0.1490 % / 2.0387 %
||T1||/||T2|| : 6.6866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.926854 |
| 3 1 | 2 4 | 17 | | -0.341374 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.104139 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.047890 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.032671 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.051202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9180 %
Double Excitation Contribution (+/-): 0.1332 % / 1.9488 %
||T1||/||T2|| : 6.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.312849 |
| 3 1 | 2 4 | 17 | | 0.925717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081479 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.032511 |
| 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.041514 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.064452 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.032618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3012 %
Double Excitation Contribution (+/-): 0.1318 % / 1.5669 %
||T1||/||T2|| : 7.6070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | -0.979174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.087432 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.043841 |
| 3 1 1 1 | 3 7 2 3 | 8 31 | (-) 1028 | 0.041927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026067
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.544
Start vector guessed from diagonal
... selected element no.578
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3632047209 9.8833032074
2 0.6001145870 16.3299485959
3 0.6736540630 18.3310595342
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.989499475425134
@@ 4 2 -104.752589609365046
@@ 4 3 -104.679050133282075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3726 %
Double Excitation Contribution : 8.6274 %
||T1||/||T2|| : 3.2544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.955599 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.060764 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.064241 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.195077 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.124043 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.074639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.191178
Printed all double excitations greater than 0.058745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4369 %
Double Excitation Contribution : 99.5631 %
||T1||/||T2|| : 0.0662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.065703 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.997269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.013220
Printed all double excitations greater than 0.199563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1386 %
Double Excitation Contribution : 13.8614 %
||T1||/||T2|| : 2.4928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.633582 |
| 3 2 | 1 1 | 9 | | -0.632786 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 3 | 2 29 | 1662 | -0.105399 |
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.096677 |
| 4 1 1 1 | 2 9 2 4 | 4 45 | 1952 | -0.105534 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.154862 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.096554 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.155060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.185622
Printed all double excitations greater than 0.074462
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
3 6.75044038D-01 1.70475837D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.36225961
2 0.59912726
3 0.67504404
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00170476
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3622600932 9.8575985810
2 0.5991272074 16.3030806311
3 0.6722887016 18.2939061606
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.990444103092486
@@ 4 2 -104.753576988933801
@@ 4 3 -104.680415494681085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3276 %
Double Excitation Contribution (+/-): 0.1290 % / 1.5434 %
||T1||/||T2|| : 7.6676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.991338 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.088014 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.046741 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | -0.027422 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.043917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0165 %
Double Excitation Contribution (+/-): 0.0004 % / 99.9832 %
||T1||/||T2|| : 0.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.008941 |
| 3 2 | 1 1 | 9 | | -0.008952 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.999913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002565
Printed all double excitations greater than 0.199984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0126 %
Double Excitation Contribution (+/-): 2.4024 % / 3.5850 %
||T1||/||T2|| : 3.9625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.656088 |
| 2 3 | 2 1 | 15 | | 0.197564 |
| 3 2 | 1 1 | 9 | | -0.655967 |
| 3 2 | 2 1 | 10 | | 0.197519 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 3 | 2 29 | (+) 1662 | -0.050776 |
| 4 1 1 1 | 2 5 1 3 | 2 29 | (-) 1662 | 0.054414 |
| 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | -0.049913 |
| 4 1 1 1 | 2 9 2 4 | 4 45 | (+) 1952 | -0.050782 |
| 4 1 1 1 | 2 9 2 4 | 4 45 | (-) 1952 | 0.054420 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.068207 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.079909 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | -0.049899 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.068219 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.079923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.193920
Printed all double excitations greater than 0.048938
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -105.3527041963300235
Iter. 1: Coupled cluster CCSD energy : -105.3367639189017808
Iter. 2: Coupled cluster CCSD energy : -105.3430095577012651
Iter. 3: Coupled cluster CCSD energy : -105.3501986952740879
Iter. 4: Coupled cluster CCSD energy : -105.3506030999112255
Iter. 5: Coupled cluster CCSD energy : -105.3510131827349880
Iter. 6: Coupled cluster CCSD energy : -105.3510624461666509
Iter. 7: Coupled cluster CCSD energy : -105.3510597577601828
Iter. 8: Coupled cluster CCSD energy : -105.3510671939635017
Iter. 9: Coupled cluster CCSD energy : -105.3510689097095678
Iter. 10: Coupled cluster CCSD energy : -105.3510730050044089
Iter. 11: Coupled cluster CCSD energy : -105.3510741831608897
Iter. 12: Coupled cluster CCSD energy : -105.3510747833756227
Iter. 13: Coupled cluster CCSD energy : -105.3510749340483414
Iter. 14: Coupled cluster CCSD energy : -105.3510749300412073
CCSD energy converged to within 0.10D-07 is -105.351074930041
Final 2-norm of the CC vector function: 8.96438955D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0731455196
Total RSTAR energy: -105.3527041963
Total CCSD energy: -105.3510749300
+--------------------------------------------+
! 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: 3130
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 0.1495782603 4.0702315116
2 0.1795855185 4.8867705431
3 0.2051119741 5.5813807341
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.201496669701598
@@ 1 2 -105.171489411516703
@@ 1 3 -105.145962955912069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6372 %
Double Excitation Contribution : 20.3628 %
||T1||/||T2|| : 1.9776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.844378 |
| 1 1 | 2 4 | 38 | | 0.232524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.317376 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.225535 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.168467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.178479
Printed all double excitations greater than 0.090250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3717 %
Double Excitation Contribution : 9.6283 %
||T1||/||T2|| : 3.0637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.352055 |
| 1 1 | 2 4 | 38 | | 0.758519 |
| 1 1 | 3 4 | 39 | | -0.399510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.080566 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.083268 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.090075 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.096592 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.075681 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.163738 |
| 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | -0.064780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190128
Printed all double excitations greater than 0.062059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5468 %
Double Excitation Contribution : 15.4532 %
||T1||/||T2|| : 2.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.304777 |
| 1 1 | 3 4 | 39 | | 0.857226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.097852 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.268856 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.098375 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.089480 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.170541 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.092406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.183899
Printed all double excitations greater than 0.078621
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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 0.0284509123 0.7741887047
2 0.1393164699 3.7909939900
3 0.1981218454 5.3911696560
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.322624017777926
@@ 1 2 -105.211758460114481
@@ 1 3 -105.152953084626844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6752 %
Double Excitation Contribution (+/-): 0.0510 % / 0.2738 %
||T1||/||T2|| : 17.5183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.289469 |
| 1 1 | 2 4 | 38 | | 0.684666 |
| 1 1 | 3 4 | 39 | | -0.612399 |
| 1 1 | 6 4 | 42 | | 0.222887 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.022142 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.016529 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.012210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199675
Printed all double excitations greater than 0.011398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6205 %
Double Excitation Contribution (+/-): 0.0491 % / 3.3304 %
||T1||/||T2|| : 5.3470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.878856 |
| 1 1 | 2 4 | 38 | | 0.407697 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.133612 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.088468 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.049363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196591
Printed all double excitations greater than 0.036767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2306 %
Double Excitation Contribution (+/-): 0.0245 % / 5.7449 %
||T1||/||T2|| : 4.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.580550 |
| 1 1 | 3 4 | 39 | | 0.749050 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.073684 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.197731 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.066081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194145
Printed all double excitations greater than 0.048039
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.1418642771 3.8603233492
2 0.2577223433 7.0129817020
3 0.3723354666 10.1317634355
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.209210652965581
@@ 2 2 -105.093352586777613
@@ 2 3 -104.978739463483052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7271 %
Double Excitation Contribution : 20.2729 %
||T1||/||T2|| : 1.9831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.859836 |
| 2 1 | 2 4 | 17 | | -0.237062 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.310273 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.227861 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.137779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.178580
Printed all double excitations greater than 0.090051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4376 %
Double Excitation Contribution : 20.5624 %
||T1||/||T2|| : 1.9655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.249328 |
| 2 1 | 2 4 | 17 | | 0.842224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.277004 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.248462 |
| 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.122549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.178256
Printed all double excitations greater than 0.090692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4243 %
Double Excitation Contribution : 44.5757 %
||T1||/||T2|| : 1.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.301121 |
| 2 1 | 2 4 | 17 | | 0.254431 |
| 2 1 | 3 4 | 18 | | 0.630312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.170050 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.183676 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.285799 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.421112 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.169919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.148895
Printed all double excitations greater than 0.133530
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.1348179423 3.6685828272
2 0.2455577583 6.6819665062
3 0.3377058278 9.1894430310
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.216256987707709
@@ 2 2 -105.105517171763822
@@ 2 3 -105.013369102211328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7271 %
Double Excitation Contribution (+/-): 0.0345 % / 4.2384 %
||T1||/||T2|| : 4.7332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.912852 |
| 2 1 | 2 4 | 17 | | -0.346668 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.140889 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.102640 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.068719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8788 %
Double Excitation Contribution (+/-): 0.0309 % / 4.0903 %
||T1||/||T2|| : 4.8234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.276232 |
| 2 1 | 2 4 | 17 | | 0.923725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.112529 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.072229 |
| 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.053571 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.083078 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.072391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.040601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.3571 %
Double Excitation Contribution (+/-): 0.4917 % / 43.1512 %
||T1||/||T2|| : 1.1364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.529610 |
| 2 1 | 2 4 | 17 | | -0.304033 |
| 2 1 | 3 4 | 18 | | -0.432243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.252360 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.266778 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.298543 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.370031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.150143
Printed all double excitations greater than 0.132125
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.1418642771 3.8603233492
2 0.2577223433 7.0129817020
3 0.3723354666 10.1317634355
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.209210652965581
@@ 3 2 -105.093352586777613
@@ 3 3 -104.978739463483052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7271 %
Double Excitation Contribution : 20.2729 %
||T1||/||T2|| : 1.9831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.859836 |
| 3 1 | 2 4 | 17 | | -0.237062 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.310273 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.227861 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.137779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.178580
Printed all double excitations greater than 0.090051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4376 %
Double Excitation Contribution : 20.5624 %
||T1||/||T2|| : 1.9655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.249328 |
| 3 1 | 2 4 | 17 | | 0.842224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.277004 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.248462 |
| 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.122549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.178256
Printed all double excitations greater than 0.090692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4243 %
Double Excitation Contribution : 44.5757 %
||T1||/||T2|| : 1.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.301121 |
| 3 1 | 2 4 | 17 | | 0.254431 |
| 3 1 | 3 4 | 18 | | 0.630312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.170050 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.183676 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.285799 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.421112 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.169919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.148895
Printed all double excitations greater than 0.133530
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.1348179423 3.6685828272
2 0.2455577583 6.6819665062
3 0.3377058278 9.1894430310
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.216256987707709
@@ 3 2 -105.105517171763822
@@ 3 3 -105.013369102211328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7271 %
Double Excitation Contribution (+/-): 0.0345 % / 4.2384 %
||T1||/||T2|| : 4.7332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.912852 |
| 3 1 | 2 4 | 17 | | -0.346668 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.140889 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.102640 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.068719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8788 %
Double Excitation Contribution (+/-): 0.0309 % / 4.0903 %
||T1||/||T2|| : 4.8234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.276232 |
| 3 1 | 2 4 | 17 | | 0.923725 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.112529 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.072229 |
| 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.053571 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.083078 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.072391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.040601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.3571 %
Double Excitation Contribution (+/-): 0.4917 % / 43.1512 %
||T1||/||T2|| : 1.1364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.529610 |
| 3 1 | 2 4 | 17 | | -0.304033 |
| 3 1 | 3 4 | 18 | | -0.432243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.252360 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.266778 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.298543 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.370031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.150143
Printed all double excitations greater than 0.132125
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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 0.3561817071 9.6921972800
2 0.5142010016 13.9921210150
3 0.6267528139 17.0548116246
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.994893222959092
@@ 4 2 -104.836873928466972
@@ 4 3 -104.724322116108866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9547 %
Double Excitation Contribution : 17.0453 %
||T1||/||T2|| : 2.2061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.910443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.281177 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.217270 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.122166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.182159
Printed all double excitations greater than 0.082572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5989 %
Double Excitation Contribution : 96.4011 %
||T1||/||T2|| : 0.1932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.188542 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.414949 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.421221 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.421225 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.364624 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.352768 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.374401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.037942
Printed all double excitations greater than 0.196368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2701 %
Double Excitation Contribution : 90.7299 %
||T1||/||T2|| : 0.3196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.302059 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.560369 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.234297 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.234254 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.310082 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.226650 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.251696 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.437146 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | -0.194690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.060894
Printed all double excitations greater than 0.190504
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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 0.3566207926 9.7041454048
2 0.5300553082 14.4235386452
3 0.5741945884 15.6246295571
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.994454137437259
@@ 4 2 -104.821019621794619
@@ 4 3 -104.776880341608248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8016 %
Double Excitation Contribution (+/-): 0.0306 % / 4.1678 %
||T1||/||T2|| : 4.7769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.978426 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.144959 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.108748 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.064263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3673 %
Double Excitation Contribution (+/-): 0.1637 % / 99.4690 %
||T1||/||T2|| : 0.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.037380 |
| 2 3 | 2 1 | 15 | | -0.020837 |
| 3 2 | 1 1 | 9 | | -0.037380 |
| 3 2 | 2 1 | 10 | | 0.020837 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.555557 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.512956 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.512956 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.371426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.012121
Printed all double excitations greater than 0.199632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.8954 %
Double Excitation Contribution (+/-): 0.7405 % / 51.3641 %
||T1||/||T2|| : 0.9588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.691741 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.171511 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.426986 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.502646 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | 0.161994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.138413
Printed all double excitations greater than 0.144367
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -105.3510749300412073
Iter. 1: Coupled cluster CC3 energy : -105.3589058756337664
Iter. 2: Coupled cluster CC3 energy : -105.3579172721061354
Iter. 3: Coupled cluster CC3 energy : -105.3593492462085806
Iter. 4: Coupled cluster CC3 energy : -105.3598686587077538
Iter. 5: Coupled cluster CC3 energy : -105.3597293950194853
Iter. 6: Coupled cluster CC3 energy : -105.3597143021416258
Iter. 7: Coupled cluster CC3 energy : -105.3597141196634368
Iter. 8: Coupled cluster CC3 energy : -105.3597114398502015
Iter. 9: Coupled cluster CC3 energy : -105.3597119219288913
Iter. 10: Coupled cluster CC3 energy : -105.3597117052243846
Iter. 11: Coupled cluster CC3 energy : -105.3597118500500187
Iter. 12: Coupled cluster CC3 energy : -105.3597118450220904
CC3 energy converged to within 0.10D-07 is -105.359711845022
Final 2-norm of the CC vector function: 5.56152039D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0731455196
Total RSTAR energy: -105.3510749300
Total CC3 energy: -105.3597118450
+--------------------------------------------+
! 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: 3130
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= 0.205112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1434537570 3.9035752976
2 0.1672267356 4.5504709522
3 0.1977308252 5.3805294540
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.216258088041428
@@ 1 2 -105.192485109434770
@@ 1 3 -105.161981019848227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6752 %
Double Excitation Contribution : 27.3248 %
||T1||/||T2|| : 1.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.780955 |
| 1 1 | 2 4 | 38 | | 0.277444 |
| 1 1 | 3 4 | 39 | | -0.171027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.374313 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.274469 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.172275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.170499
Printed all double excitations greater than 0.104546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2354 %
Double Excitation Contribution : 9.7646 %
||T1||/||T2|| : 3.0399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.352530 |
| 1 1 | 2 4 | 38 | | 0.746307 |
| 1 1 | 3 4 | 39 | | -0.428911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.097599 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.110092 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.084957 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.090225 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.073003 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.155423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.189985
Printed all double excitations greater than 0.062497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6861 %
Double Excitation Contribution : 22.3139 %
||T1||/||T2|| : 1.8659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.246045 |
| 1 1 | 3 4 | 39 | | 0.833038 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.127962 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.332393 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.169547 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.176034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.176279
Printed all double excitations greater than 0.094475
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= 0.197731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143471 3.904035
2 0.167270 4.551654
3 0.197747 5.380956
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.161965331808659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6752 %
Double Excitation Contribution : 27.3248 %
||T1||/||T2|| : 1.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.781033 |
| 1 1 | 2 4 | 38 | | 0.277328 |
| 1 1 | 3 4 | 39 | | -0.170874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.374322 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.274474 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.172277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.170499
Printed all double excitations greater than 0.104546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2326 %
Double Excitation Contribution : 9.7674 %
||T1||/||T2|| : 3.0394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.352566 |
| 1 1 | 2 4 | 38 | | 0.746398 |
| 1 1 | 3 4 | 39 | | -0.428691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.097661 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.110188 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.084910 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.090252 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.073014 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.155439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.189982
Printed all double excitations greater than 0.062506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6926 %
Double Excitation Contribution : 22.3074 %
||T1||/||T2|| : 1.8662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.245671 |
| 1 1 | 3 4 | 39 | | 0.833169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.127908 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.332312 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.169545 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.176060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.176287
Printed all double excitations greater than 0.094461
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= 0.167270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143555 3.906321
2 0.167501 4.557930
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= 0.167501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143554 3.906307
2 0.167499 4.557893
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.192212355698004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7169 %
Double Excitation Contribution : 27.2831 %
||T1||/||T2|| : 1.6326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.781837 |
| 1 1 | 2 4 | 38 | | 0.276240 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.373914 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.274277 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.172422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.170548
Printed all double excitations greater than 0.104467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2162 %
Double Excitation Contribution : 9.7838 %
||T1||/||T2|| : 3.0366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.352024 |
| 1 1 | 2 4 | 38 | | 0.746854 |
| 1 1 | 3 4 | 39 | | -0.428024 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.097416 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.110087 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.085091 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.090502 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.073179 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.155817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.189964
Printed all double excitations greater than 0.062558
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143619 3.908083
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.216092443997113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7569 %
Double Excitation Contribution : 27.2431 %
||T1||/||T2|| : 1.6342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.782154 |
| 1 1 | 2 4 | 38 | | 0.276127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.373527 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.274025 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.172483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.170595
Printed all double excitations greater than 0.104390
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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= 0.198122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0314967481 0.8570701129
2 0.1364772468 3.7137347989
3 0.1928726751 5.2483324659
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.328215096960776
@@ 1 2 -105.223234598211221
@@ 1 3 -105.166839169916102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6277 %
Double Excitation Contribution (+/-): 0.0574 % / 0.3149 %
||T1||/||T2|| : 16.3577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.284950 |
| 1 1 | 2 4 | 38 | | 0.683089 |
| 1 1 | 3 4 | 39 | | -0.615684 |
| 1 1 | 6 4 | 42 | | 0.224395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026574 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.019667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9052 %
Double Excitation Contribution (+/-): 0.0496 % / 5.0452 %
||T1||/||T2|| : 4.3160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.865113 |
| 1 1 | 2 4 | 38 | | 0.413050 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.168875 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.115258 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.053797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194839
Printed all double excitations greater than 0.045143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6848 %
Double Excitation Contribution (+/-): 0.0241 % / 8.2911 %
||T1||/||T2|| : 3.3206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.582730 |
| 1 1 | 3 4 | 39 | | 0.736790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.088675 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.246401 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.072424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057672
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= 0.192873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.031500 0.857168
2 0.136482 3.713857
3 0.192875 5.248399
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.166836729271878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6276 %
Double Excitation Contribution (+/-): 0.0574 % / 0.3150 %
||T1||/||T2|| : 16.3567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.284977 |
| 1 1 | 2 4 | 38 | | 0.683085 |
| 1 1 | 3 4 | 39 | | -0.615674 |
| 1 1 | 6 4 | 42 | | 0.224396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026579 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.019671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9052 %
Double Excitation Contribution (+/-): 0.0496 % / 5.0452 %
||T1||/||T2|| : 4.3160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.865112 |
| 1 1 | 2 4 | 38 | | 0.413049 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.168875 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.115259 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.053797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194839
Printed all double excitations greater than 0.045143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6849 %
Double Excitation Contribution (+/-): 0.0241 % / 8.2910 %
||T1||/||T2|| : 3.3206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.582723 |
| 1 1 | 3 4 | 39 | | 0.736798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.088673 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.246401 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.072424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057672
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= 0.136482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.031553 0.858595
2 0.136589 3.716775
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= 0.136589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.031553 0.858593
2 0.136589 3.716772
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.223122975959683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6283 %
Double Excitation Contribution (+/-): 0.0573 % / 0.3144 %
||T1||/||T2|| : 16.3718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.285174 |
| 1 1 | 2 4 | 38 | | 0.683049 |
| 1 1 | 3 4 | 39 | | -0.615620 |
| 1 1 | 6 4 | 42 | | 0.224392 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026508 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.019647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199628
Printed all double excitations greater than 0.012193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9227 %
Double Excitation Contribution (+/-): 0.0494 % / 5.0279 %
||T1||/||T2|| : 4.3238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.865284 |
| 1 1 | 2 4 | 38 | | 0.412952 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.168474 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.115068 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.053871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045066
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.031553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.031646 0.861120
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.328066278230594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6296 %
Double Excitation Contribution (+/-): 0.0571 % / 0.3133 %
||T1||/||T2|| : 16.4005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.285479 |
| 1 1 | 2 4 | 38 | | 0.683031 |
| 1 1 | 3 4 | 39 | | -0.615501 |
| 1 1 | 6 4 | 42 | | 0.224352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026398 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.019578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199629
Printed all double excitations greater than 0.012172
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.372335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1351357432 3.6772306301
2 0.2504439748 6.8149272201
3 0.3383521351 9.2070299456
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.224576101772755
@@ 2 2 -105.109267870268724
@@ 2 3 -105.021359709954936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8259 %
Double Excitation Contribution : 27.1741 %
||T1||/||T2|| : 1.6371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.819090 |
| 2 1 | 2 4 | 17 | | -0.235828 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.366265 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.274436 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.141241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.170676
Printed all double excitations greater than 0.104257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6197 %
Double Excitation Contribution : 27.3803 %
||T1||/||T2|| : 1.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.251615 |
| 2 1 | 2 4 | 17 | | 0.800643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.106090 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.327764 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292945 |
| 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126363 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.113437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.170434
Printed all double excitations greater than 0.104652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9579 %
Double Excitation Contribution : 67.0421 %
||T1||/||T2|| : 0.7011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.467398 |
| 2 1 | 2 4 | 17 | | 0.181568 |
| 2 1 | 3 4 | 18 | | 0.277929 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.271862 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.338406 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.601309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.114818
Printed all double excitations greater than 0.163758
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= 0.338352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135229 3.679759
2 0.250542 6.817588
3 0.338851 9.220594
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= 0.338851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135227 3.679722
2 0.250540 6.817551
3 0.338844 9.220401
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.020868322352868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8756 %
Double Excitation Contribution : 27.1244 %
||T1||/||T2|| : 1.6391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.819404 |
| 2 1 | 2 4 | 17 | | -0.235787 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.365800 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.274167 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.141339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.170734
Printed all double excitations greater than 0.104162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6591 %
Double Excitation Contribution : 27.3409 %
||T1||/||T2|| : 1.6302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.251529 |
| 2 1 | 2 4 | 17 | | 0.800903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.106010 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.327474 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292723 |
| 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126445 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.113156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.170481
Printed all double excitations greater than 0.104577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0604 %
Double Excitation Contribution : 66.9396 %
||T1||/||T2|| : 0.7028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.466739 |
| 2 1 | 2 4 | 17 | | 0.182516 |
| 2 1 | 3 4 | 18 | | 0.280237 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.270671 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.338893 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.600382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.114996
Printed all double excitations greater than 0.163633
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= 0.250540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135460 3.686062
2 0.250786 6.824234
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= 0.250786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135460 3.686046
2 0.250785 6.824217
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.108926482829332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9964 %
Double Excitation Contribution : 27.0036 %
||T1||/||T2|| : 1.6441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.820167 |
| 2 1 | 2 4 | 17 | | -0.235681 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.364661 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.273497 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.141578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.170876
Printed all double excitations greater than 0.103930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7658 %
Double Excitation Contribution : 27.2342 %
||T1||/||T2|| : 1.6346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.251351 |
| 2 1 | 2 4 | 17 | | 0.801578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.105704 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.326744 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292076 |
| 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126613 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.112475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.170606
Printed all double excitations greater than 0.104373
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135750 3.693950
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135750 3.693932
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.223962343575920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1469 %
Double Excitation Contribution : 26.8531 %
||T1||/||T2|| : 1.6504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.821105 |
| 2 1 | 2 4 | 17 | | -0.235590 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.363265 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.272627 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.141827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.171052
Printed all double excitations greater than 0.103640
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.337706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1304980689 3.5510330925
2 0.2408995228 6.5552094703
3 0.2939351981 7.9983836089
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.229213776085359
@@ 2 2 -105.118812322242647
@@ 2 3 -105.065776646902776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4959 %
Double Excitation Contribution (+/-): 0.0330 % / 6.4711 %
||T1||/||T2|| : 3.7914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.903574 |
| 2 1 | 2 4 | 17 | | -0.338750 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.178633 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.132673 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.074463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.193387
Printed all double excitations greater than 0.051006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0120 %
Double Excitation Contribution (+/-): 0.0321 % / 5.9559 %
||T1||/||T2|| : 3.9623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.225715 |
| 2 1 | 2 4 | 17 | | 0.928644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135337 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088183 |
| 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057387 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.105839 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.097917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.193920
Printed all double excitations greater than 0.048941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4294 %
Double Excitation Contribution (+/-): 0.5342 % / 43.0364 %
||T1||/||T2|| : 1.1380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.659341 |
| 2 1 | 2 4 | 17 | | -0.295509 |
| 2 1 | 3 4 | 18 | | -0.198733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.263718 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.278216 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.133001 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.281144 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.381491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.150239
Printed all double excitations greater than 0.132016
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= 0.293935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130596 3.553711
2 0.240997 6.557870
3 0.294550 8.015115
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= 0.294550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130595 3.553684
2 0.240997 6.557853
3 0.294542 8.014906
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.065169471251892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5176 %
Double Excitation Contribution (+/-): 0.0329 % / 6.4495 %
||T1||/||T2|| : 3.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.903699 |
| 2 1 | 2 4 | 17 | | -0.338735 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.178260 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.132435 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.074475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.193409
Printed all double excitations greater than 0.050921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0269 %
Double Excitation Contribution (+/-): 0.0319 % / 5.9412 %
||T1||/||T2|| : 3.9676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.226571 |
| 2 1 | 2 4 | 17 | | 0.928479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135352 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088371 |
| 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057438 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.105391 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.097420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4003 %
Double Excitation Contribution (+/-): 0.5347 % / 43.0650 %
||T1||/||T2|| : 1.1374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.658163 |
| 2 1 | 2 4 | 17 | | -0.296637 |
| 2 1 | 3 4 | 18 | | -0.200179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.263695 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.278221 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.132685 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.281586 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.381429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.150200
Printed all double excitations greater than 0.132060
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= 0.240997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130708 3.556744
2 0.241147 6.561949
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= 0.241147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130708 3.556741
2 0.241147 6.561945
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.118564795851881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5415 %
Double Excitation Contribution (+/-): 0.0328 % / 6.4257 %
||T1||/||T2|| : 3.8057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.903834 |
| 2 1 | 2 4 | 17 | | -0.338715 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.177796 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.132172 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.074502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.193434
Printed all double excitations greater than 0.050827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0541 %
Double Excitation Contribution (+/-): 0.0318 % / 5.9140 %
||T1||/||T2|| : 3.9772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.227413 |
| 2 1 | 2 4 | 17 | | 0.928390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135195 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088278 |
| 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057404 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.104930 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.096893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193963
Printed all double excitations greater than 0.048768
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130942 3.563112
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130942 3.563108
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.228770016455499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5917 %
Double Excitation Contribution (+/-): 0.0327 % / 6.3756 %
||T1||/||T2|| : 3.8216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.904152 |
| 2 1 | 2 4 | 17 | | -0.338591 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.176906 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.131613 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.074532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.193486
Printed all double excitations greater than 0.050629
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.372335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1351357432 3.6772306301
2 0.2504439748 6.8149272201
3 0.3383521351 9.2070299456
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.224576101772755
@@ 3 2 -105.109267870268724
@@ 3 3 -105.021359709954936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8259 %
Double Excitation Contribution : 27.1741 %
||T1||/||T2|| : 1.6371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.819090 |
| 3 1 | 2 4 | 17 | | -0.235828 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.366265 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.274436 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.141241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.170676
Printed all double excitations greater than 0.104257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6197 %
Double Excitation Contribution : 27.3803 %
||T1||/||T2|| : 1.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.251615 |
| 3 1 | 2 4 | 17 | | 0.800643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.106090 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.327764 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292945 |
| 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126363 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.113437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.170434
Printed all double excitations greater than 0.104652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9579 %
Double Excitation Contribution : 67.0421 %
||T1||/||T2|| : 0.7011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.467398 |
| 3 1 | 2 4 | 17 | | 0.181568 |
| 3 1 | 3 4 | 18 | | 0.277929 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.271862 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.338406 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.601309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.114818
Printed all double excitations greater than 0.163758
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= 0.338352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135229 3.679759
2 0.250542 6.817588
3 0.338851 9.220594
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= 0.338851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135227 3.679722
2 0.250540 6.817551
3 0.338844 9.220401
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.020868322352868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8756 %
Double Excitation Contribution : 27.1244 %
||T1||/||T2|| : 1.6391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.819404 |
| 3 1 | 2 4 | 17 | | -0.235787 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.365800 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.274167 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.141339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.170734
Printed all double excitations greater than 0.104162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6591 %
Double Excitation Contribution : 27.3409 %
||T1||/||T2|| : 1.6302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.251529 |
| 3 1 | 2 4 | 17 | | 0.800903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.106010 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.327474 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292723 |
| 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126445 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.113156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.170481
Printed all double excitations greater than 0.104577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0604 %
Double Excitation Contribution : 66.9396 %
||T1||/||T2|| : 0.7028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.466739 |
| 3 1 | 2 4 | 17 | | 0.182516 |
| 3 1 | 3 4 | 18 | | 0.280237 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.270671 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.338893 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.600382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.114996
Printed all double excitations greater than 0.163633
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= 0.250540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135460 3.686062
2 0.250786 6.824234
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= 0.250786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135460 3.686046
2 0.250785 6.824217
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.108926482829332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9964 %
Double Excitation Contribution : 27.0036 %
||T1||/||T2|| : 1.6441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.820167 |
| 3 1 | 2 4 | 17 | | -0.235681 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.364661 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.273497 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.141578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.170876
Printed all double excitations greater than 0.103930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7658 %
Double Excitation Contribution : 27.2342 %
||T1||/||T2|| : 1.6346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.251351 |
| 3 1 | 2 4 | 17 | | 0.801578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.105704 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.326744 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292076 |
| 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126613 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.112475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.170606
Printed all double excitations greater than 0.104373
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135750 3.693950
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135750 3.693932
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.223962343575920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1469 %
Double Excitation Contribution : 26.8531 %
||T1||/||T2|| : 1.6504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.821105 |
| 3 1 | 2 4 | 17 | | -0.235590 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.363265 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.272627 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.141827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.171052
Printed all double excitations greater than 0.103640
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.337706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1304980689 3.5510330925
2 0.2408995228 6.5552094703
3 0.2939351981 7.9983836089
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.229213776085359
@@ 3 2 -105.118812322242647
@@ 3 3 -105.065776646902776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4959 %
Double Excitation Contribution (+/-): 0.0330 % / 6.4711 %
||T1||/||T2|| : 3.7914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.903574 |
| 3 1 | 2 4 | 17 | | -0.338750 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.178633 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.132673 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.074463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.193387
Printed all double excitations greater than 0.051006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0120 %
Double Excitation Contribution (+/-): 0.0321 % / 5.9559 %
||T1||/||T2|| : 3.9623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.225715 |
| 3 1 | 2 4 | 17 | | 0.928644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135337 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088183 |
| 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057387 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.105839 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.097917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.193920
Printed all double excitations greater than 0.048941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4294 %
Double Excitation Contribution (+/-): 0.5342 % / 43.0364 %
||T1||/||T2|| : 1.1380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.659341 |
| 3 1 | 2 4 | 17 | | -0.295509 |
| 3 1 | 3 4 | 18 | | -0.198733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.263718 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.278216 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.133001 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.281144 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.381491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.150239
Printed all double excitations greater than 0.132016
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= 0.293935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130596 3.553711
2 0.240997 6.557870
3 0.294550 8.015115
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= 0.294550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130595 3.553684
2 0.240997 6.557853
3 0.294542 8.014906
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.065169471251878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5176 %
Double Excitation Contribution (+/-): 0.0329 % / 6.4495 %
||T1||/||T2|| : 3.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.903699 |
| 3 1 | 2 4 | 17 | | -0.338735 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.178260 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.132435 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.074475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.193409
Printed all double excitations greater than 0.050921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0269 %
Double Excitation Contribution (+/-): 0.0319 % / 5.9412 %
||T1||/||T2|| : 3.9676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.226571 |
| 3 1 | 2 4 | 17 | | 0.928479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135352 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088371 |
| 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057438 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.105391 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.097420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4003 %
Double Excitation Contribution (+/-): 0.5347 % / 43.0650 %
||T1||/||T2|| : 1.1374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.658163 |
| 3 1 | 2 4 | 17 | | -0.296637 |
| 3 1 | 3 4 | 18 | | -0.200179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.263695 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.278221 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.132685 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.281586 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.381429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.150200
Printed all double excitations greater than 0.132060
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= 0.240997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130708 3.556744
2 0.241147 6.561949
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= 0.241147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130708 3.556741
2 0.241147 6.561945
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.118564795851896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5415 %
Double Excitation Contribution (+/-): 0.0328 % / 6.4257 %
||T1||/||T2|| : 3.8057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.903834 |
| 3 1 | 2 4 | 17 | | -0.338715 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.177796 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.132172 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.074502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.193434
Printed all double excitations greater than 0.050827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0541 %
Double Excitation Contribution (+/-): 0.0318 % / 5.9140 %
||T1||/||T2|| : 3.9772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.227413 |
| 3 1 | 2 4 | 17 | | 0.928390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135195 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088278 |
| 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057404 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.104930 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.096893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193963
Printed all double excitations greater than 0.048768
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130942 3.563112
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130942 3.563108
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.228770016455499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5917 %
Double Excitation Contribution (+/-): 0.0327 % / 6.3756 %
||T1||/||T2|| : 3.8216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.904152 |
| 3 1 | 2 4 | 17 | | -0.338591 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.176906 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.131613 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.074532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.193486
Printed all double excitations greater than 0.050629
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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= 0.626753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3492608118 9.5038701388
2 0.4246563956 11.5554883381
3 0.5400247030 14.6948196749
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.010451033241964
@@ 4 2 -104.935055449415842
@@ 4 3 -104.819687142070137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4754 %
Double Excitation Contribution : 22.5246 %
||T1||/||T2|| : 1.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.879850 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.322451 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.244303 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.125601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.176040
Printed all double excitations greater than 0.094920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4852 %
Double Excitation Contribution : 98.5148 %
||T1||/||T2|| : 0.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.120952 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.538901 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.457959 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.457959 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.309851 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.283989 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.281343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.024374
Printed all double excitations greater than 0.198509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3098 %
Double Excitation Contribution : 92.6902 %
||T1||/||T2|| : 0.2808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.270038 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.591876 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.527721 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.230175 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.408075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.054073
Printed all double excitations greater than 0.192551
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= 0.540025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349569 9.512257
2 0.427829 11.641818
3 0.543127 14.779246
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= 0.543127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349559 9.511990
2 0.427720 11.638862
3 0.543022 14.776382
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= 0.543022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349560 9.511999
2 0.427724 11.638963
3 0.543026 14.776480
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.816686194348009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5644 %
Double Excitation Contribution : 22.4356 %
||T1||/||T2|| : 1.8594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.880357 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.322657 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.245012 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.125896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.176141
Printed all double excitations greater than 0.094732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6079 %
Double Excitation Contribution : 98.3921 %
||T1||/||T2|| : 0.1278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.125919 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.533325 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.457665 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.457665 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.313615 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.285510 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.284276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.025361
Printed all double excitations greater than 0.198386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4297 %
Double Excitation Contribution : 92.5703 %
||T1||/||T2|| : 0.2833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.272233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.591413 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.522200 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.230410 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.409544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.054515
Printed all double excitations greater than 0.192427
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= 0.427724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349936 9.522252
2 0.431570 11.743613
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= 0.431570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349925 9.521943
2 0.431448 11.740303
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= 0.431448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349925 9.521953
2 0.431452 11.740407
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.928259804417465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6666 %
Double Excitation Contribution : 22.3334 %
||T1||/||T2|| : 1.8648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.880938 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.322805 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.245735 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.126246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.176257
Printed all double excitations greater than 0.094516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7537 %
Double Excitation Contribution : 98.2463 %
||T1||/||T2|| : 0.1336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.131566 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.526707 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.457118 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.457118 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.318078 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.287416 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.287966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.026485
Printed all double excitations greater than 0.198239
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350174 9.528731
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350174 9.528712
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.009538122189568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7359 %
Double Excitation Contribution : 22.2641 %
||T1||/||T2|| : 1.8686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.881331 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.322859 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.246084 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.126404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.176336
Printed all double excitations greater than 0.094370
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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= 0.574195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3518112103 9.5732700135
2 0.4300032392 11.7009833544
3 0.5273735034 14.3505630231
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.007900634699368
@@ 4 2 -104.929708605783972
@@ 4 3 -104.832338341624393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5258 %
Double Excitation Contribution (+/-): 0.0334 % / 6.4408 %
||T1||/||T2|| : 3.8008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.966720 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.185328 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.140694 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.069419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.193417
Printed all double excitations greater than 0.050889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1310 %
Double Excitation Contribution (+/-): 0.1011 % / 99.7679 %
||T1||/||T2|| : 0.0362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.022465 |
| 2 3 | 2 1 | 15 | | -0.012174 |
| 3 2 | 1 1 | 9 | | -0.022465 |
| 3 2 | 2 1 | 10 | | 0.012174 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.628314 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.498158 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.498158 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.299737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.007239
Printed all double excitations greater than 0.199869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5641 %
Double Excitation Contribution (+/-): 0.6286 % / 44.8073 %
||T1||/||T2|| : 1.0959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.738506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.147236 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.147236 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.188133 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.340532 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.469157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.147735
Printed all double excitations greater than 0.134812
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= 0.527374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351933 9.576592
2 0.431906 11.752753
3 0.528158 14.371914
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= 0.528158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351932 9.576545
2 0.431875 11.751903
3 0.528146 14.371587
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.831565721853934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5506 %
Double Excitation Contribution (+/-): 0.0332 % / 6.4163 %
||T1||/||T2|| : 3.8086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.966849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.184869 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.140424 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.069440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.193443
Printed all double excitations greater than 0.050791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1328 %
Double Excitation Contribution (+/-): 0.1029 % / 99.7642 %
||T1||/||T2|| : 0.0365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.022607 |
| 2 3 | 2 1 | 15 | | -0.012286 |
| 3 2 | 1 1 | 9 | | -0.022607 |
| 3 2 | 2 1 | 10 | | 0.012286 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.626165 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.498846 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.498846 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.301726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.007289
Printed all double excitations greater than 0.199867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0901 %
Double Excitation Contribution (+/-): 0.6358 % / 44.2741 %
||T1||/||T2|| : 1.1076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.742063 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.186788 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.344929 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.470051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.148445
Printed all double excitations greater than 0.134030
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= 0.431875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352167 9.582965
2 0.435537 11.851574
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= 0.435537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352164 9.582876
2 0.435404 11.847935
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= 0.435404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352164 9.582879
2 0.435408 11.848068
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.924303351397455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5965 %
Double Excitation Contribution (+/-): 0.0327 % / 6.3708 %
||T1||/||T2|| : 3.8232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.967087 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.183997 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.139920 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.069513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.193491
Printed all double excitations greater than 0.050610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1355 %
Double Excitation Contribution (+/-): 0.1064 % / 99.7582 %
||T1||/||T2|| : 0.0368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.022809 |
| 2 3 | 2 1 | 15 | | -0.012448 |
| 3 2 | 1 1 | 9 | | -0.022809 |
| 3 2 | 2 1 | 10 | | 0.012448 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.622166 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.500032 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.500032 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.305626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.007362
Printed all double excitations greater than 0.199864
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352360 9.588214
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352360 9.588209
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.007351619542263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6355 %
Double Excitation Contribution (+/-): 0.0324 % / 6.3321 %
||T1||/||T2|| : 3.8356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.967289 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.183309 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.139459 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.069526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.193531
Printed all double excitations greater than 0.050456
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.0731455196
Total MP2 energy: -105.3376741481
Total CC2 energy: -105.3527041963
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1494972 | 4.06803 | 32810.847 | 88.52 |
| ^1A1 | 2 | 0.1746386 | 4.75216 | 38328.739 | 96.24 |
| ^1A1 | 3 | 0.2104488 | 5.72660 | 46188.168 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0309443 | 0.84204 | 6791.493 | 99.61 |
| ^3A1 | 2 | 0.1367606 | 3.72144 | 30015.475 | 98.07 |
| ^3A1 | 3 | 0.2047643 | 5.57192 | 44940.572 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1451011 | 3.94840 | 31846.014 | 88.68 |
| ^1B1 | 2 | 0.2679580 | 7.29151 | 58809.986 | 91.04 |
| ^1B1 | 3 | 0.3957570 | 10.76910 | 86858.623 | 90.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1359606 | 3.69968 | 29839.897 | 97.81 |
| ^3B1 | 2 | 0.2474374 | 6.73312 | 54306.240 | 97.92 |
| ^3B1 | 3 | 0.3867935 | 10.52519 | 84891.357 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1451011 | 3.94840 | 31846.014 | 88.68 |
| ^1B2 | 2 | 0.2679580 | 7.29151 | 58809.986 | 91.04 |
| ^1B2 | 3 | 0.3957570 | 10.76910 | 86858.623 | 90.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1359606 | 3.69968 | 29839.897 | 97.81 |
| ^3B2 | 2 | 0.2474374 | 6.73312 | 54306.240 | 97.92 |
| ^3B2 | 3 | 0.3867935 | 10.52519 | 84891.357 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3632047 | 9.88330 | 79714.221 | 91.37 |
| ^1A2 | 2 | 0.6001146 | 16.32995 | 131709.927 | 0.44 |
| ^1A2 | 3 | 0.6736541 | 18.33106 | 147849.976 | 86.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3622601 | 9.85760 | 79506.900 | 98.33 |
| ^3A2 | 2 | 0.5991272 | 16.30308 | 131493.222 | 0.02 |
| ^3A2 | 3 | 0.6722887 | 18.29391 | 147550.314 | 94.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.2032069748
2 ^1A1 -105.1780656095
3 ^1A1 -105.1422554144
1 ^3A1 -105.3217598757
2 ^3A1 -105.2159436262
3 ^3A1 -105.1479398817
1 ^1B1 -105.2076030807
2 ^1B1 -105.0847461792
3 ^1B1 -104.9569471851
1 ^3B1 -105.2167436206
2 ^3B1 -105.1052667589
3 ^3B1 -104.9659107090
1 ^1B2 -105.2076030807
2 ^1B2 -105.0847461792
3 ^1B2 -104.9569471851
1 ^3B2 -105.2167436206
2 ^3B2 -105.1052667589
3 ^3B2 -104.9659107090
1 ^1A2 -104.9894994754
2 ^1A2 -104.7525896094
3 ^1A2 -104.6790501333
1 ^3A2 -104.9904441031
2 ^3A2 -104.7535769889
3 ^3A2 -104.6804154947
Total SCF energy: -105.0731455196
Total RSTAR energy: -105.3527041963
Total CCSD energy: -105.3510749300
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1495783 | 4.07023 | 32828.633 | 79.64 |
| ^1A1 | 2 | 0.1795855 | 4.88677 | 39414.465 | 90.37 |
| ^1A1 | 3 | 0.2051120 | 5.58138 | 45016.874 | 84.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0284509 | 0.77419 | 6244.253 | 99.68 |
| ^3A1 | 2 | 0.1393165 | 3.79099 | 30576.431 | 96.62 |
| ^3A1 | 3 | 0.1981218 | 5.39117 | 43482.719 | 94.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1418643 | 3.86032 | 31135.610 | 79.73 |
| ^1B1 | 2 | 0.2577223 | 7.01298 | 56563.516 | 79.44 |
| ^1B1 | 3 | 0.3723355 | 10.13176 | 81718.189 | 55.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1348179 | 3.66858 | 29589.118 | 95.73 |
| ^3B1 | 2 | 0.2455578 | 6.68197 | 53893.698 | 95.88 |
| ^3B1 | 3 | 0.3377058 | 9.18944 | 74117.861 | 56.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1418643 | 3.86032 | 31135.610 | 79.73 |
| ^1B2 | 2 | 0.2577223 | 7.01298 | 56563.516 | 79.44 |
| ^1B2 | 3 | 0.3723355 | 10.13176 | 81718.189 | 55.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1348179 | 3.66858 | 29589.118 | 95.73 |
| ^3B2 | 2 | 0.2455578 | 6.68197 | 53893.698 | 95.88 |
| ^3B2 | 3 | 0.3377058 | 9.18944 | 74117.861 | 56.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3561817 | 9.69220 | 78172.848 | 82.95 |
| ^1A2 | 2 | 0.5142010 | 13.99212 | 112854.074 | 3.60 |
| ^1A2 | 3 | 0.6267528 | 17.05481 | 137556.342 | 9.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3566208 | 9.70415 | 78269.216 | 95.80 |
| ^3A2 | 2 | 0.5300553 | 14.42354 | 116333.692 | 0.37 |
| ^3A2 | 3 | 0.5741946 | 15.62463 | 126021.144 | 47.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.2014966697
2 ^1A1 -105.1714894115
3 ^1A1 -105.1459629559
1 ^3A1 -105.3226240178
2 ^3A1 -105.2117584601
3 ^3A1 -105.1529530846
1 ^1B1 -105.2092106530
2 ^1B1 -105.0933525868
3 ^1B1 -104.9787394635
1 ^3B1 -105.2162569877
2 ^3B1 -105.1055171718
3 ^3B1 -105.0133691022
1 ^1B2 -105.2092106530
2 ^1B2 -105.0933525868
3 ^1B2 -104.9787394635
1 ^3B2 -105.2162569877
2 ^3B2 -105.1055171718
3 ^3B2 -105.0133691022
1 ^1A2 -104.9948932230
2 ^1A2 -104.8368739285
3 ^1A2 -104.7243221161
1 ^3A2 -104.9944541374
2 ^3A2 -104.8210196218
3 ^3A2 -104.7768803416
Total SCF energy: -105.0731455196
Total RSTAR energy: -105.3510749300
Total CC3 energy: -105.3597118450
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1436194 | 3.90808 | 31520.815 | 72.76 |
| ^1A1 | 2 | 0.1674995 | 4.55789 | 36761.888 | 90.22 |
| ^1A1 | 3 | 0.1977465 | 5.38096 | 43400.343 | 77.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0316456 | 0.86112 | 6945.399 | 99.63 |
| ^3A1 | 2 | 0.1365889 | 3.71677 | 29977.791 | 94.92 |
| ^3A1 | 3 | 0.1928751 | 5.24840 | 42331.195 | 91.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1357495 | 3.69393 | 29793.572 | 73.15 |
| ^1B1 | 2 | 0.2507854 | 6.82422 | 55041.024 | 72.77 |
| ^1B1 | 3 | 0.3388435 | 9.22040 | 74367.557 | 33.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1309418 | 3.56311 | 28738.409 | 93.59 |
| ^3B1 | 2 | 0.2411470 | 6.56195 | 52925.659 | 94.05 |
| ^3B1 | 3 | 0.2945424 | 8.01491 | 64644.578 | 56.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1357495 | 3.69393 | 29793.572 | 73.15 |
| ^1B2 | 2 | 0.2507854 | 6.82422 | 55041.024 | 72.77 |
| ^1B2 | 3 | 0.3388435 | 9.22040 | 74367.557 | 33.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1309418 | 3.56311 | 28738.409 | 93.59 |
| ^3B2 | 2 | 0.2411470 | 6.56195 | 52925.659 | 94.05 |
| ^3B2 | 3 | 0.2945424 | 8.01491 | 64644.578 | 56.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3501737 | 9.52871 | 76854.248 | 77.74 |
| ^1A2 | 2 | 0.4314520 | 11.74041 | 94692.777 | 1.75 |
| ^1A2 | 3 | 0.5430257 | 14.77648 | 119180.353 | 7.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3523602 | 9.58821 | 77334.130 | 93.64 |
| ^3A2 | 2 | 0.4354085 | 11.84807 | 95561.118 | 0.14 |
| ^3A2 | 3 | 0.5281461 | 14.37159 | 115914.675 | 55.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.2160924440
2 ^1A1 -105.1922123557
3 ^1A1 -105.1619653318
1 ^3A1 -105.3280662782
2 ^3A1 -105.2231229760
3 ^3A1 -105.1668367293
1 ^1B1 -105.2239623436
2 ^1B1 -105.1089264828
3 ^1B1 -105.0208683224
1 ^3B1 -105.2287700165
2 ^3B1 -105.1185647959
3 ^3B1 -105.0651694713
1 ^1B2 -105.2239623436
2 ^1B2 -105.1089264828
3 ^1B2 -105.0208683224
1 ^3B2 -105.2287700165
2 ^3B2 -105.1185647959
3 ^3B2 -105.0651694713
1 ^1A2 -105.0095381222
2 ^1A2 -104.9282598044
3 ^1A2 -104.8166861943
1 ^3A2 -105.0073516195
2 ^3A2 -104.9243033514
3 ^3A2 -104.8315657219
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1161.580 163.281
Date and time (Linux) : Wed Oct 9 16:38:45 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 19 minutes 22 seconds
Total wall time used in DALTON: 2 minutes 43 seconds
Date and time (Linux) : Wed Oct 9 16:38:45 2019
Host name : nazare062.cluster
Reference in New Issue Copy Permalink