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BSE-PES/Data/diatomics/BF/DZ/bf_bf-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 15:31:20 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/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 0.66038862 Isotope 1
5 : 0.00000000 0.00000000 -1.13961138 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1396113759
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6603886241
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 B 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.323994 0.000000 1.000000 0.000000
IC 6.323994 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79914.53 MHz ( 2.665662 cm-1)
@ Nuclear repulsion energy : 25.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B 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 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B 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 0.24544074 0.62384809 2.08093324
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
-26.387605 -7.741042 -1.790676 -0.779286 -0.359801
-0.126690
Huckel EWMO eigenvalues for symmetry : 2
-0.804821 -0.235079
Huckel EWMO eigenvalues for symmetry : 3
-0.804821 -0.235079
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:31:21 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 7 | 5 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 14 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 -123.556008392 2.55D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.994531
@ MULPOP B 0.02; F -0.02;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.874655364 7.11D-01 -3.19D-01 5 1 1 0
Virial theorem: -V/T = 1.977807
@ MULPOP B -0.24; F 0.24;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.896289343 2.07D-01 -2.16D-02 5 1 1 0
Virial theorem: -V/T = 1.987610
@ MULPOP B -0.38; F 0.38;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.898979601 5.56D-02 -2.69D-03 5 1 1 0
Virial theorem: -V/T = 1.985117
@ MULPOP B -0.36; F 0.36;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.899219255 9.20D-03 -2.40D-04 5 1 1 0
Virial theorem: -V/T = 1.985626
@ MULPOP B -0.37; F 0.37;
-----------------------------------------------------------------------------
@ 6 -123.899232586 1.25D-03 -1.33D-05 5 1 1 0
Virial theorem: -V/T = 1.985572
@ MULPOP B -0.37; F 0.37;
-----------------------------------------------------------------------------
@ 7 -123.899232856 2.37D-04 -2.70D-07 5 1 1 0
Virial theorem: -V/T = 1.985582
@ MULPOP B -0.38; F 0.38;
-----------------------------------------------------------------------------
@ 8 -123.899232862 2.62D-05 -6.11D-09 5 1 1 0
Virial theorem: -V/T = 1.985580
@ MULPOP B -0.38; F 0.38;
-----------------------------------------------------------------------------
@ 9 -123.899232862 2.22D-06 -7.96D-11 5 1 1 0
Virial theorem: -V/T = 1.985580
@ MULPOP B -0.38; F 0.38;
-----------------------------------------------------------------------------
@ 10 -123.899232862 3.40D-07 -5.12D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.899232861809 3.40D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.44225488 -7.66390456 -1.88933674 -0.98055751 -0.36602184
0.24169491 0.46168039 0.88462580 0.89056540 1.37728079
1.75868910 2.20177589 2.56866495 3.86035744 4.98515351
7.98668831
2 B1 -0.88556801 0.16249217 0.52248055 1.17744335 1.44394498
4.19882252
3 B2 -0.88556801 0.16249217 0.52248055 1.17744335 1.44394498
4.19882252
4 A2 0.88462580 3.86035744
E(LUMO) : 0.16249217 au (symmetry 2)
- E(HOMO) : -0.36602184 au (symmetry 1)
------------------------------------------
gap : 0.52851401 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.899232861809
@ Nuclear repulsion: 25.000000000000
@ Electronic energy: -148.899232861809
@ Final gradient norm: 0.000000339850
Date and time (Linux) : Wed Oct 9 15:31:21 2019
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0001 1.0061 -0.0302 -0.0017 -0.0418 -0.0877 0.3784
2 B :s -0.0003 0.0340 0.4334 -0.5202 0.5789 -0.2976 1.7739
3 B :s 0.0003 -0.0150 -0.2312 0.3017 0.3140 1.1498 -2.8995
4 B :pz -0.0006 0.0232 0.3906 -0.4899 -0.5901 0.1445 -0.9715
5 B :pz 0.0006 -0.0114 -0.1942 0.2712 0.1445 1.1145 0.9725
6 B :dxx 0.0002 -0.0027 -0.0193 0.0212 0.0152 -0.0503 0.2161
7 B :dyy 0.0002 -0.0027 -0.0193 0.0212 0.0152 -0.0503 0.2161
8 B :dzz -0.0002 0.0019 0.0459 -0.0503 -0.0344 0.0083 0.1777
9 F :s 1.0009 -0.0003 0.0065 -0.0112 -0.0086 0.0295 -0.0402
10 F :s 0.0062 0.0142 0.9633 0.2329 -0.1567 -0.1873 -0.1117
11 F :s -0.0025 -0.0273 -0.3324 0.3940 0.0666 -0.8142 0.4016
12 F :pz -0.0019 -0.0122 -0.2254 0.9534 0.1179 -0.0613 0.1203
13 F :pz 0.0012 0.0126 0.1354 -0.1926 -0.0578 -0.0237 -0.2783
14 F :dxx -0.0009 -0.0002 0.0011 0.0020 0.0029 0.0166 -0.0118
15 F :dyy -0.0009 -0.0002 0.0011 0.0020 0.0029 0.0166 -0.0118
16 F :dzz -0.0006 0.0023 0.0199 -0.0214 -0.0074 0.0053 0.0024
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 -0.2221 0.9754 -0.3565 -0.1938 -1.4979 0.0000
2 B :s 0.0000 -0.9098 4.4866 0.0856 -1.8436 -4.7293 0.0000
3 B :s -0.0000 -0.0738 -2.4724 1.6166 0.5527 3.1707 -0.0000
4 B :pz 0.0000 0.1641 0.8606 -1.0384 -1.6956 -3.2250 0.0000
5 B :pz -0.0000 -0.5737 -0.9053 0.7724 0.8414 1.1684 -0.0000
6 B :dxx -0.4968 0.4042 -0.2518 -0.4952 0.4935 -0.1219 -0.0947
7 B :dyy 0.4968 0.4042 -0.2518 -0.4952 0.4935 -0.1219 0.0947
8 B :dzz 0.0000 -0.4869 -0.6552 -0.8001 -0.3674 -0.7702 0.0000
9 F :s 0.0000 -0.0451 -0.0465 0.3473 0.4108 -0.5049 0.0000
10 F :s 0.0000 -0.2701 -0.4169 1.5019 1.7672 -1.7716 0.0000
11 F :s -0.0000 1.2817 0.1860 -1.0594 -0.7636 5.7988 -0.0000
12 F :pz -0.0000 0.4869 -0.4875 0.4958 -1.1480 -0.4966 0.0000
13 F :pz 0.0000 -0.5411 1.8236 -1.0121 0.9469 -1.2880 0.0000
14 F :dxx -0.0190 -0.0044 -0.0344 0.0768 0.0771 0.0032 0.5054
15 F :dyy 0.0190 -0.0044 -0.0344 0.0768 0.0771 0.0032 -0.5054
16 F :dzz -0.0000 -0.0123 0.0065 0.0795 0.0807 -0.2760 -0.0000
Orbital 15
1 B :s -1.8597
2 B :s -6.4218
3 B :s 3.6416
4 B :pz -3.4314
5 B :pz 1.6697
6 B :dxx 0.2063
7 B :dyy 0.2063
8 B :dzz -0.2602
9 F :s -0.3828
10 F :s -1.3853
11 F :s 4.6749
12 F :pz -0.3232
13 F :pz -1.7412
14 F :dxx -0.3234
15 F :dyy -0.3234
16 F :dzz 0.6570
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.3258 -0.4047 1.7911 0.7333 -0.4182 0.8203
2 B :px 0.1424 -0.7519 -1.6281 -0.1016 -0.2023 -0.3470
3 B :dxz -0.0658 -0.0198 -0.0942 1.4345 -0.2822 0.5271
4 F :px -0.9306 0.3419 -0.2246 -0.2822 -1.3088 0.1121
5 F :px 0.0808 0.1935 -0.0867 -0.9536 2.0984 -0.7139
6 F :dxz 0.0327 0.0014 -0.0397 -0.0394 0.0503 1.0702
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.3258 -0.4047 1.7911 0.7333 -0.4182 0.8203
2 B :py 0.1424 -0.7519 -1.6281 -0.1016 -0.2023 -0.3470
3 B :dyz -0.0658 -0.0198 -0.0942 1.4345 -0.2822 0.5271
4 F :py -0.9306 0.3419 -0.2246 -0.2822 -1.3088 0.1121
5 F :py 0.0808 0.1935 -0.0867 -0.9536 2.0984 -0.7139
6 F :dyz 0.0327 0.0014 -0.0397 -0.0394 0.0503 1.0702
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9936 -0.1893
2 F :dxy -0.0380 1.0108
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:31:21 2019
Host name : nazare076.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 : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.1465124775336051
Iter. 1: Coupled cluster CC2 energy : -124.1463592557484645
Iter. 2: Coupled cluster CC2 energy : -124.1483960534822018
Iter. 3: Coupled cluster CC2 energy : -124.1488139790155287
Iter. 4: Coupled cluster CC2 energy : -124.1487914792318179
Iter. 5: Coupled cluster CC2 energy : -124.1487890880051452
Iter. 6: Coupled cluster CC2 energy : -124.1487899339475263
Iter. 7: Coupled cluster CC2 energy : -124.1487898732658550
Iter. 8: Coupled cluster CC2 energy : -124.1487898115772310
Iter. 9: Coupled cluster CC2 energy : -124.1487898129535097
CC2 energy converged to within 0.10D-07 is -124.148789812954
Final 2-norm of the CC vector function: 3.16657676D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8992328618
Total MP2 energy: -124.1465124775
Total CC2 energy: -124.1487898130
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3713740848 10.1056029067
2 0.5820551301 15.8385257775
3 0.6542700017 17.8035923946
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.777415728169359
@@ 1 2 -123.566734682819131
@@ 1 3 -123.494519811205109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7323 %
Double Excitation Contribution : 2.2677 %
||T1||/||T2|| : 6.5649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.985730 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.047476 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.096296 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.039695 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.039696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0822 %
Double Excitation Contribution : 1.9178 %
||T1||/||T2|| : 7.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.977739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.051568 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.027889 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.062526 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.027891 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.062524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198073
Printed all double excitations greater than 0.027697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5199 %
Double Excitation Contribution : 3.4801 %
||T1||/||T2|| : 5.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.670023 |
| 3 3 | 1 1 | 61 | | -0.670032 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.059652 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.039195 |
| 3 2 3 2 | 4 1 1 1 | 64 56 | 2072 | 0.039204 |
| 3 2 3 2 | 1 4 1 1 | 61 59 | 1889 | -0.039206 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.059654 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.039194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.196489
Printed all double excitations greater than 0.037310
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3372119874 9.1760049497
2 0.4686325435 12.7521401937
3 0.6099423828 16.5973765237
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.811577825541050
@@ 1 2 -123.680157269481867
@@ 1 3 -123.538847430176588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5365 %
Double Excitation Contribution (+/-): 0.1011 % / 0.3623 %
||T1||/||T2|| : 14.6545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.988543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.033132 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.021217 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.018743 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.018743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8225 %
Double Excitation Contribution (+/-): 0.0299 % / 0.1476 %
||T1||/||T2|| : 23.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.991813 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.010118 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.009957 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.015548 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.015549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199822
Printed all double excitations greater than 0.008425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9528 %
Double Excitation Contribution (+/-): 0.4836 % / 0.5637 %
||T1||/||T2|| : 9.7206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.662406 |
| 2 2 | 2 1 | 57 | | -0.212452 |
| 3 3 | 1 1 | 61 | | 0.662321 |
| 3 3 | 2 1 | 62 | | -0.212422 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 4 1 1 1 | 59 56 | (-) 1767 | 0.021197 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.041329 |
| 3 3 3 3 | 4 1 1 1 | 64 61 | (-) 2077 | 0.021193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020467
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2891970305 7.8694515100
2 0.5411647355 14.7258415377
3 0.7172769609 19.5180989692
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.859592782427256
@@ 2 2 -123.607625077483917
@@ 2 3 -123.431512852009405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6380 %
Double Excitation Contribution : 2.3620 %
||T1||/||T2|| : 6.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.977426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051552 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.067895 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.040473 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.053823 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.041551 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.040473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6499 %
Double Excitation Contribution : 2.3501 %
||T1||/||T2|| : 6.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.977420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.115301 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | 1413 | -0.035757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.030660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2920 %
Double Excitation Contribution : 4.7080 %
||T1||/||T2|| : 4.4990
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 | | -0.943283 |
| 2 1 | 2 4 | 17 | | 0.226447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | -0.047530 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.092935 |
| 2 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.044660 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.051252 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080803 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.051042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195235
Printed all double excitations greater than 0.043396
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812432390 4.9318794128
2 0.4981466690 13.5552604038
3 0.6974002822 18.9772270261
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.967546573920131
@@ 2 2 -123.650643143925905
@@ 2 3 -123.451389530790195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7344 %
Double Excitation Contribution (+/-): 0.0506 % / 0.2150 %
||T1||/||T2|| : 19.3784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950109 |
| 2 1 | 2 5 | 22 | | -0.302818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010608 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021306 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.010369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199734
Printed all double excitations greater than 0.010307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7465 %
Double Excitation Contribution (+/-): 0.0457 % / 0.2079 %
||T1||/||T2|| : 19.8355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.297541 |
| 2 1 | 2 5 | 22 | | 0.952638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013411 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.010665 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015082 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.016811 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.013144 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199746
Printed all double excitations greater than 0.010070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4069 %
Double Excitation Contribution (+/-): 0.5294 % / 1.0637 %
||T1||/||T2|| : 7.8595
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 | | -0.944129 |
| 2 1 | 2 4 | 17 | | 0.279979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036514 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | -0.028039 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.034280 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025243
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2891970305 7.8694515100
2 0.5411647355 14.7258415377
3 0.7172769609 19.5180989692
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.859592782427256
@@ 3 2 -123.607625077483945
@@ 3 3 -123.431512852009405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6380 %
Double Excitation Contribution : 2.3620 %
||T1||/||T2|| : 6.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.977426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051552 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.067895 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.040473 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.053823 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.041551 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.040473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6499 %
Double Excitation Contribution : 2.3501 %
||T1||/||T2|| : 6.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.977420 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.115301 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | 1413 | -0.035757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.030660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2920 %
Double Excitation Contribution : 4.7080 %
||T1||/||T2|| : 4.4990
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 | | -0.943283 |
| 3 1 | 2 4 | 17 | | 0.226447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | -0.047530 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080803 |
| 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.051042 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.092935 |
| 3 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.044660 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.051252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195235
Printed all double excitations greater than 0.043396
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812432390 4.9318794128
2 0.4981466690 13.5552604038
3 0.6974002822 18.9772270261
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.967546573920131
@@ 3 2 -123.650643143925919
@@ 3 3 -123.451389530790195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7344 %
Double Excitation Contribution (+/-): 0.0506 % / 0.2150 %
||T1||/||T2|| : 19.3784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950109 |
| 3 1 | 2 5 | 22 | | -0.302818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010608 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021306 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.010369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199734
Printed all double excitations greater than 0.010307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7465 %
Double Excitation Contribution (+/-): 0.0457 % / 0.2079 %
||T1||/||T2|| : 19.8355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.297541 |
| 3 1 | 2 5 | 22 | | 0.952638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013411 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.010665 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015082 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.016811 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.013144 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.016574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199746
Printed all double excitations greater than 0.010070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4069 %
Double Excitation Contribution (+/-): 0.5294 % / 1.0637 %
||T1||/||T2|| : 7.8595
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 | | -0.944129 |
| 3 1 | 2 4 | 17 | | 0.279979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039639 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036514 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | -0.028039 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.034280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025243
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6524381718 17.7537457654
2 0.6542705850 17.8036082662
3 0.8798587184 23.9421736370
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.496351641180595
@@ 4 2 -123.494519227936465
@@ 4 3 -123.268931094550425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2501 %
Double Excitation Contribution : 3.7499 %
||T1||/||T2|| : 5.0663
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 | 16 | | 0.667160 |
| 3 2 | 1 1 | 11 | | -0.667160 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.053958 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.053958 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.053958 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.053958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.038729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5690 %
Double Excitation Contribution : 4.4310 %
||T1||/||T2|| : 4.6442
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 | 16 | | 0.666718 |
| 3 2 | 1 1 | 11 | | 0.666718 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.058260 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.062409 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.056315 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.056315 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.062409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.195519
Printed all double excitations greater than 0.042100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3411 %
Double Excitation Contribution : 16.6589 %
||T1||/||T2|| : 2.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.910419 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.379456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.182583
Printed all double excitations greater than 0.081631
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6318175322 17.1926296200
2 0.6504590776 17.6998918727
3 0.8566933724 23.3118125056
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.516972280727188
@@ 4 2 -123.498330735382211
@@ 4 3 -123.292096440585524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8510 %
Double Excitation Contribution (+/-): 0.3126 % / 0.8364 %
||T1||/||T2|| : 9.2755
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 | 16 | | 0.667473 |
| 2 3 | 2 1 | 17 | | -0.199112 |
| 3 2 | 1 1 | 11 | | 0.667473 |
| 3 2 | 2 1 | 12 | | -0.199112 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.025393 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.022361 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.022361 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.025393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6073 %
Double Excitation Contribution (+/-): 0.3415 % / 1.0511 %
||T1||/||T2|| : 8.4146
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 | 16 | | -0.675080 |
| 3 2 | 1 1 | 11 | | 0.675080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.027004 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030342 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.024165 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.024165 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7705 %
Double Excitation Contribution (+/-): 0.0330 % / 0.1965 %
||T1||/||T2|| : 20.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.991514 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | -0.014123 |
| 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | 0.014123 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.013761 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.016538 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.014465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199770
Printed all double excitations greater than 0.009580
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.1487898129535097
Iter. 1: Coupled cluster CCSD energy : -124.1543502428604171
Iter. 2: Coupled cluster CCSD energy : -124.1606292543869472
Iter. 3: Coupled cluster CCSD energy : -124.1605089760865894
Iter. 4: Coupled cluster CCSD energy : -124.1604671863200622
Iter. 5: Coupled cluster CCSD energy : -124.1604661981146762
Iter. 6: Coupled cluster CCSD energy : -124.1604556530371184
Iter. 7: Coupled cluster CCSD energy : -124.1604553901524071
Iter. 8: Coupled cluster CCSD energy : -124.1604554001246754
CCSD energy converged to within 0.10D-07 is -124.160455400125
Final 2-norm of the CC vector function: 5.00862991D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8992328618
Total RSTAR energy: -124.1487898130
Total CCSD energy: -124.1604554001
+--------------------------------------------+
! 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: 3902
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 0.3715583378 10.1106166860
2 0.5534976418 15.0614369895
3 0.5725889788 15.5809386976
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.788897062334740
@@ 1 2 -123.606957758355449
@@ 1 3 -123.587866421284019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7918 %
Double Excitation Contribution : 4.2082 %
||T1||/||T2|| : 4.7711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.975934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.057069 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.133736 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059472 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.053591 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.053591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.195747
Printed all double excitations greater than 0.041028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0287 %
Double Excitation Contribution : 79.9713 %
||T1||/||T2|| : 0.5004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 47 | | -0.276711 |
| 2 2 | 1 1 | 56 | | -0.238144 |
| 3 3 | 1 1 | 61 | | 0.238144 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.495064 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.379453 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.495064 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.379453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.089507
Printed all double excitations greater than 0.178853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8392 %
Double Excitation Contribution : 9.1608 %
||T1||/||T2|| : 3.1490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.936182 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.086881 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.175284 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.064112 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.175284 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.064112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.190619
Printed all double excitations greater than 0.060534
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.3401236939 9.2552365127
2 0.4741007125 12.9009366410
3 0.6077874803 16.5387386437
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.820331706258372
@@ 1 2 -123.686354687665158
@@ 1 3 -123.552667919851203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1509 %
Double Excitation Contribution (+/-): 0.1187 % / 0.7304 %
||T1||/||T2|| : 10.8059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.987089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048020 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.032653 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026211 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4532 %
Double Excitation Contribution (+/-): 0.0352 % / 0.5116 %
||T1||/||T2|| : 13.4858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.990127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019002 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016458 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.038693 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.038693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6669 %
Double Excitation Contribution (+/-): 0.5044 % / 0.8287 %
||T1||/||T2|| : 8.6030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.657980 |
| 2 2 | 2 1 | 57 | | -0.220857 |
| 3 3 | 1 1 | 61 | | 0.657919 |
| 3 3 | 2 1 | 62 | | -0.220837 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.035813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023092
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2878189094 7.8319509264
2 0.5317483981 14.4696099646
3 0.7198251346 19.5874383027
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.872636490730642
@@ 2 2 -123.628707001991685
@@ 2 3 -123.440630265482270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4046 %
Double Excitation Contribution : 4.5954 %
||T1||/||T2|| : 4.5564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.966283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075996 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.098491 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054297 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.085855 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052998 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195351
Printed all double excitations greater than 0.042874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2880 %
Double Excitation Contribution : 8.7120 %
||T1||/||T2|| : 3.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.946386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.242715 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.071072 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.082098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3157 %
Double Excitation Contribution : 68.6843 %
||T1||/||T2|| : 0.6752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.405252 |
| 2 1 | 1 4 | 16 | | 0.356417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.697469 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.401440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.111921
Printed all double excitations greater than 0.165752
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1868639064 5.0848255518
2 0.5012206369 13.6389073250
3 0.7026860989 19.1210614169
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.973591493734247
@@ 2 2 -123.659234763211714
@@ 2 3 -123.457769301198852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5312 %
Double Excitation Contribution (+/-): 0.0528 % / 0.4160 %
||T1||/||T2|| : 14.5706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.949791 |
| 2 1 | 2 5 | 22 | | -0.300561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018641 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031866 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.019508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3249 %
Double Excitation Contribution (+/-): 0.0681 % / 0.6069 %
||T1||/||T2|| : 12.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.292074 |
| 2 1 | 2 5 | 22 | | 0.952265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024088 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.017168 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033763 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029085 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025102 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.028824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1844 %
Double Excitation Contribution (+/-): 0.4427 % / 20.3729 %
||T1||/||T2|| : 1.9504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.504178 |
| 2 1 | 1 4 | 16 | | -0.691837 |
| 2 1 | 2 4 | 17 | | 0.216857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.382706 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.196609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.177971
Printed all double excitations greater than 0.091248
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2878189094 7.8319509264
2 0.5317483981 14.4696099646
3 0.7198251346 19.5874383027
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.872636490730642
@@ 3 2 -123.628707001991700
@@ 3 3 -123.440630265482270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4046 %
Double Excitation Contribution : 4.5954 %
||T1||/||T2|| : 4.5564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.966283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075996 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.098491 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054297 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.085855 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052998 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195351
Printed all double excitations greater than 0.042874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2880 %
Double Excitation Contribution : 8.7120 %
||T1||/||T2|| : 3.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.946386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.242715 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.071072 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.082098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3157 %
Double Excitation Contribution : 68.6843 %
||T1||/||T2|| : 0.6752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.405252 |
| 3 1 | 1 4 | 16 | | 0.356417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.697469 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.401440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.111921
Printed all double excitations greater than 0.165752
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1868639064 5.0848255518
2 0.5012206369 13.6389073250
3 0.7026860989 19.1210614169
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.973591493734261
@@ 3 2 -123.659234763211714
@@ 3 3 -123.457769301198852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5312 %
Double Excitation Contribution (+/-): 0.0528 % / 0.4160 %
||T1||/||T2|| : 14.5706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.949791 |
| 3 1 | 2 5 | 22 | | -0.300561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018641 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031866 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.019508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3249 %
Double Excitation Contribution (+/-): 0.0681 % / 0.6069 %
||T1||/||T2|| : 12.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.292074 |
| 3 1 | 2 5 | 22 | | 0.952265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024088 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.017168 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033763 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029085 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025102 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.028824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1844 %
Double Excitation Contribution (+/-): 0.4427 % / 20.3729 %
||T1||/||T2|| : 1.9504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.504178 |
| 3 1 | 1 4 | 16 | | -0.691837 |
| 3 1 | 2 4 | 17 | | 0.216857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.382706 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.196609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.177971
Printed all double excitations greater than 0.091248
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.5535001395 15.0615049564
2 0.6519949965 17.7416863524
3 0.6664771795 18.1357665981
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.606955260616800
@@ 4 2 -123.508460403636690
@@ 4 3 -123.493978220641040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4268 %
Double Excitation Contribution : 86.5732 %
||T1||/||T2|| : 0.3938
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 | 16 | | -0.194980 |
| 3 2 | 1 1 | 11 | | -0.194980 |
| 4 1 | 1 5 | 9 | | -0.226567 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.810646 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.310682 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.310682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.073285
Printed all double excitations greater than 0.186089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8256 %
Double Excitation Contribution : 5.1744 %
||T1||/||T2|| : 4.2809
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 | 16 | | 0.659188 |
| 3 2 | 1 1 | 11 | | -0.659188 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.049100 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.049100 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.051717 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.051717 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.051717 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.051717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.194757
Printed all double excitations greater than 0.045494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7265 %
Double Excitation Contribution : 14.2735 %
||T1||/||T2|| : 2.4507
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 | 16 | | 0.623801 |
| 3 2 | 1 1 | 11 | | 0.623801 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.279719 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.093976 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.093976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.185177
Printed all double excitations greater than 0.075561
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.5418237275 14.7437736221
2 0.6310070902 17.1705763701
3 0.6621371025 18.0176670953
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.618631672659177
@@ 4 2 -123.529448309946233
@@ 4 3 -123.498318297643749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.0011 %
Double Excitation Contribution (+/-): 0.4692 % / 74.5297 %
||T1||/||T2|| : 0.5774
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 | 16 | | 0.338847 |
| 3 2 | 1 1 | 11 | | -0.338847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.753696 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.284593 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.284593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.100002
Printed all double excitations greater than 0.173204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5368 %
Double Excitation Contribution (+/-): 0.3176 % / 1.1456 %
||T1||/||T2|| : 8.2062
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 | 16 | | 0.663657 |
| 2 3 | 2 1 | 17 | | -0.208191 |
| 3 2 | 1 1 | 11 | | 0.663657 |
| 3 2 | 2 1 | 12 | | -0.208191 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.024901 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.024901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8662 %
Double Excitation Contribution (+/-): 0.3134 % / 3.8204 %
||T1||/||T2|| : 4.8157
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 | 16 | | -0.661029 |
| 2 3 | 2 1 | 17 | | 0.197716 |
| 3 2 | 1 1 | 11 | | 0.661029 |
| 3 2 | 2 1 | 12 | | -0.197716 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.145794 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.046630 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.046630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040663
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.1604554001246754
Iter. 1: Coupled cluster CC3 energy : -124.1653470313107306
Iter. 2: Coupled cluster CC3 energy : -124.1652727606950606
Iter. 3: Coupled cluster CC3 energy : -124.1655380950633116
Iter. 4: Coupled cluster CC3 energy : -124.1655654318624755
Iter. 5: Coupled cluster CC3 energy : -124.1655629820811839
Iter. 6: Coupled cluster CC3 energy : -124.1655626749589914
Iter. 7: Coupled cluster CC3 energy : -124.1655626896829148
Iter. 8: Coupled cluster CC3 energy : -124.1655626734287523
Iter. 9: Coupled cluster CC3 energy : -124.1655626771306089
CC3 energy converged to within 0.10D-07 is -124.165562677131
Final 2-norm of the CC vector function: 1.70827509D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8992328618
Total RSTAR energy: -124.1604554001
Total CC3 energy: -124.1655626771
+--------------------------------------------+
! 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: 3902
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= 0.572589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3677614492 10.0072980914
2 0.5233225179 14.2403301016
3 0.5667689651 15.4225680683
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.797801227943950
@@ 1 2 -123.642240159184212
@@ 1 3 -123.598793712006554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2091 %
Double Excitation Contribution : 4.7909 %
||T1||/||T2|| : 4.4579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.973170 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.063877 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138689 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059703 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059860 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195150
Printed all double excitations greater than 0.043776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4367 %
Double Excitation Contribution : 85.5633 %
||T1||/||T2|| : 0.4108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 47 | | -0.257650 |
| 2 2 | 1 1 | 56 | | -0.188682 |
| 3 3 | 1 1 | 61 | | 0.188682 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.518864 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.385806 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.518864 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.385806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.075991
Printed all double excitations greater than 0.185001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3500 %
Double Excitation Contribution : 30.6500 %
||T1||/||T2|| : 1.5042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.806954 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.231375 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.291739 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.231375 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.291739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.166553
Printed all double excitations greater than 0.110725
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= 0.566769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367773 10.007611
2 0.523380 14.241902
3 0.566787 15.423071
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.598775225200058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2091 %
Double Excitation Contribution : 4.7909 %
||T1||/||T2|| : 4.4579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.973169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.063877 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138689 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059703 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059860 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195150
Printed all double excitations greater than 0.043776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4391 %
Double Excitation Contribution : 85.5609 %
||T1||/||T2|| : 0.4108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 47 | | -0.257668 |
| 2 2 | 1 1 | 56 | | -0.188700 |
| 3 3 | 1 1 | 61 | | 0.188700 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.518842 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.385821 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.518842 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.385821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.075998
Printed all double excitations greater than 0.184998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3548 %
Double Excitation Contribution : 30.6452 %
||T1||/||T2|| : 1.5044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.806974 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.231348 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.291720 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.231348 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.291720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.166559
Printed all double excitations greater than 0.110716
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= 0.523380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367874 10.010360
2 0.523820 14.253880
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= 0.523820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367873 10.010337
2 0.523817 14.253780
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.641745888208163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2177 %
Double Excitation Contribution : 4.7823 %
||T1||/||T2|| : 4.4621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.973210 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.063759 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138597 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059723 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059782 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.043737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4831 %
Double Excitation Contribution : 85.5169 %
||T1||/||T2|| : 0.4115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 47 | | -0.258009 |
| 2 2 | 1 1 | 56 | | -0.189020 |
| 3 3 | 1 1 | 61 | | 0.189020 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.518551 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.385932 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.518551 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.385932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.076113
Printed all double excitations greater than 0.184951
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368202 10.019296
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368202 10.019281
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.797360870762304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2481 %
Double Excitation Contribution : 4.7519 %
||T1||/||T2|| : 4.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.973359 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.063387 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138361 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059719 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059461 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195190
Printed all double excitations greater than 0.043598
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.607787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3362118444 9.1487896734
2 0.4740634604 12.8999229614
3 0.6099389971 16.5972843942
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.829350832750535
@@ 1 2 -123.691499216709488
@@ 1 3 -123.555623680050473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0279 %
Double Excitation Contribution (+/-): 0.1393 % / 0.8327 %
||T1||/||T2|| : 10.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.986554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049482 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033237 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.019810 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029207 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.019810 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3808 %
Double Excitation Contribution (+/-): 0.0409 % / 0.5783 %
||T1||/||T2|| : 12.6688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.989951 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020631 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016654 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.040911 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.040911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2933 %
Double Excitation Contribution (+/-): 0.6958 % / 1.0108 %
||T1||/||T2|| : 7.5890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.656123 |
| 2 2 | 2 1 | 57 | | -0.222058 |
| 3 3 | 1 1 | 61 | | 0.656082 |
| 3 3 | 2 1 | 62 | | -0.222044 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.026188 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.026186 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.045249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026128
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= 0.609939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336208 9.148686
2 0.474063 12.899909
3 0.609943 16.597404
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.555619290906591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0279 %
Double Excitation Contribution (+/-): 0.1393 % / 0.8327 %
||T1||/||T2|| : 10.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.986554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049482 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033237 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.019811 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029207 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.019811 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3808 %
Double Excitation Contribution (+/-): 0.0409 % / 0.5783 %
||T1||/||T2|| : 12.6688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.989951 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020631 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016654 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.040911 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.040911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2933 %
Double Excitation Contribution (+/-): 0.6958 % / 1.0108 %
||T1||/||T2|| : 7.5890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.656123 |
| 2 2 | 2 1 | 57 | | -0.222058 |
| 3 3 | 1 1 | 61 | | 0.656082 |
| 3 3 | 2 1 | 62 | | -0.222044 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.026187 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.026186 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.045249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026128
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= 0.474063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336516 9.157058
2 0.474122 12.901518
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.691440592072837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0333 %
Double Excitation Contribution (+/-): 0.1384 % / 0.8283 %
||T1||/||T2|| : 10.1215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.986581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049406 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033220 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.019688 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029084 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.019688 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3833 %
Double Excitation Contribution (+/-): 0.0406 % / 0.5761 %
||T1||/||T2|| : 12.6943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.989959 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020559 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016647 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.040860 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.040860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015706
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336798 9.164746
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336798 9.164735
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.828764844280016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0384 %
Double Excitation Contribution (+/-): 0.1375 % / 0.8240 %
||T1||/||T2|| : 10.1486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.986598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049338 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033208 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028965 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019612
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.719825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2851120651 7.7582939466
2 0.5296117956 14.4114700522
3 0.6841190212 18.6158255304
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.880450612019104
@@ 2 2 -123.635950881529354
@@ 2 3 -123.481443655959865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9260 %
Double Excitation Contribution : 5.0740 %
||T1||/||T2|| : 4.3253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.964231 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.084502 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101837 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054808 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087512 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052186 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049910 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2453 %
Double Excitation Contribution : 9.7547 %
||T1||/||T2|| : 3.0416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.941274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.258473 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075387 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.086723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.189995
Printed all double excitations greater than 0.062465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7932 %
Double Excitation Contribution : 92.2068 %
||T1||/||T2|| : 0.2907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.246294 |
| 2 1 | 2 5 | 22 | | -0.057265 |
| 2 1 | 3 5 | 23 | | 0.080293 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.831361 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.438917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.055833
Printed all double excitations greater than 0.192049
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= 0.684119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285180 7.760148
2 0.529660 14.412791
3 0.684650 18.630275
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= 0.684650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285179 7.760123
2 0.529660 14.412773
3 0.684642 18.630064
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.480920392618842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9316 %
Double Excitation Contribution : 5.0684 %
||T1||/||T2|| : 4.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.964255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.084387 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101796 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054798 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087497 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052181 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049855 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194866
Printed all double excitations greater than 0.045026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2537 %
Double Excitation Contribution : 9.7463 %
||T1||/||T2|| : 3.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.941317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.258352 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075346 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.086710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190004
Printed all double excitations greater than 0.062438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8619 %
Double Excitation Contribution : 92.1381 %
||T1||/||T2|| : 0.2921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.247499 |
| 2 1 | 2 5 | 22 | | -0.057387 |
| 2 1 | 3 5 | 23 | | 0.080327 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.830766 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.439208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.056078
Printed all double excitations greater than 0.191977
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= 0.529660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285455 7.767630
2 0.529856 14.418105
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= 0.529856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285455 7.767621
2 0.529855 14.418099
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.635707276494202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9566 %
Double Excitation Contribution : 5.0434 %
||T1||/||T2|| : 4.3391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.964371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083913 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101674 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054769 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087462 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052182 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049482 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194891
Printed all double excitations greater than 0.044915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3059 %
Double Excitation Contribution : 9.6941 %
||T1||/||T2|| : 3.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.941582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.257559 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075233 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.086519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190059
Printed all double excitations greater than 0.062271
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285834 7.777926
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285833 7.777913
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 -123.879729638443976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9903 %
Double Excitation Contribution : 5.0097 %
||T1||/||T2|| : 4.3545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.964529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083280 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101497 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054721 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087401 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052168 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049008 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194926
Printed all double excitations greater than 0.044765
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.702686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1857070950 5.0533471136
2 0.4993958574 13.5892525491
3 0.6693665926 18.2143915298
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.979855582091020
@@ 2 2 -123.666166819711933
@@ 2 3 -123.496196084483969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4735 %
Double Excitation Contribution (+/-): 0.0593 % / 0.4671 %
||T1||/||T2|| : 13.7457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950551 |
| 2 1 | 2 5 | 22 | | -0.297440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021071 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032865 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020099 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015204 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.015469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2221 %
Double Excitation Contribution (+/-): 0.0838 % / 0.6941 %
||T1||/||T2|| : 11.2936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.289482 |
| 2 1 | 2 5 | 22 | | 0.952586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024806 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036584 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029350 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025483 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032943 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.018379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.3815 %
Double Excitation Contribution (+/-): 0.4677 % / 75.1508 %
||T1||/||T2|| : 0.5678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.483670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.765788 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.358665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.098755
Printed all double excitations greater than 0.173918
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= 0.669367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185741 5.054268
2 0.499427 13.590095
3 0.669845 18.227412
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= 0.669845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185740 5.054255
2 0.499426 13.590083
3 0.669840 18.227263
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.495723054391149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4736 %
Double Excitation Contribution (+/-): 0.0593 % / 0.4670 %
||T1||/||T2|| : 13.7469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950541 |
| 2 1 | 2 5 | 22 | | -0.297473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021054 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032864 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020100 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015205 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.015469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2222 %
Double Excitation Contribution (+/-): 0.0838 % / 0.6940 %
||T1||/||T2|| : 11.2948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.289500 |
| 2 1 | 2 5 | 22 | | 0.952581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024803 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036564 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029353 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025478 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032943 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.018379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5710 %
Double Excitation Contribution (+/-): 0.4658 % / 74.9632 %
||T1||/||T2|| : 0.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.485577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.764589 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.358638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.099138
Printed all double excitations greater than 0.173700
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= 0.499426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185951 5.059972
2 0.499646 13.596056
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= 0.499646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185950 5.059967
2 0.499646 13.596051
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 -123.665916972994026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4770 %
Double Excitation Contribution (+/-): 0.0590 % / 0.4641 %
||T1||/||T2|| : 13.7911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950490 |
| 2 1 | 2 5 | 22 | | -0.297674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020941 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032802 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020086 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015061 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.015349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2285 %
Double Excitation Contribution (+/-): 0.0827 % / 0.6888 %
||T1||/||T2|| : 11.3409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.289699 |
| 2 1 | 2 5 | 22 | | 0.952550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024747 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036463 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029331 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025473 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032688 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.018221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017567
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186267 5.068570
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186266 5.068564
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 -123.979296368894282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4816 %
Double Excitation Contribution (+/-): 0.0585 % / 0.4600 %
||T1||/||T2|| : 13.8522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950432 |
| 2 1 | 2 5 | 22 | | -0.297914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020775 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032720 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020071 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.014868 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.015186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014401
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.719825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2851120651 7.7582939466
2 0.5296117956 14.4114700522
3 0.6841190212 18.6158255304
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.880450612019104
@@ 3 2 -123.635950881529368
@@ 3 3 -123.481443655959865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9260 %
Double Excitation Contribution : 5.0740 %
||T1||/||T2|| : 4.3253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.964231 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.084502 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101837 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054808 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087512 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052186 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049910 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2453 %
Double Excitation Contribution : 9.7547 %
||T1||/||T2|| : 3.0416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.941274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.258473 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075387 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.086723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.189995
Printed all double excitations greater than 0.062465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7932 %
Double Excitation Contribution : 92.2068 %
||T1||/||T2|| : 0.2907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.246294 |
| 3 1 | 2 5 | 22 | | -0.057265 |
| 3 1 | 3 5 | 23 | | 0.080293 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.831361 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.438917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.055833
Printed all double excitations greater than 0.192049
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= 0.684119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285180 7.760148
2 0.529660 14.412791
3 0.684650 18.630275
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= 0.684650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285179 7.760123
2 0.529660 14.412773
3 0.684642 18.630064
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.480920392618856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9316 %
Double Excitation Contribution : 5.0684 %
||T1||/||T2|| : 4.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.964255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.084387 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101796 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054798 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087497 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052181 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049855 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194866
Printed all double excitations greater than 0.045026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2537 %
Double Excitation Contribution : 9.7463 %
||T1||/||T2|| : 3.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.941317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.258352 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075346 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.086710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190004
Printed all double excitations greater than 0.062438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8619 %
Double Excitation Contribution : 92.1381 %
||T1||/||T2|| : 0.2921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.247499 |
| 3 1 | 2 5 | 22 | | -0.057387 |
| 3 1 | 3 5 | 23 | | 0.080327 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.830766 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.439208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.056078
Printed all double excitations greater than 0.191977
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= 0.529660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285455 7.767630
2 0.529856 14.418105
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= 0.529856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285455 7.767621
2 0.529855 14.418099
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.635707276494216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9566 %
Double Excitation Contribution : 5.0434 %
||T1||/||T2|| : 4.3391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.964371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083913 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101674 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054769 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087462 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052182 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049482 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194891
Printed all double excitations greater than 0.044915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3059 %
Double Excitation Contribution : 9.6941 %
||T1||/||T2|| : 3.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.941582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.257559 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075233 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.086519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190059
Printed all double excitations greater than 0.062271
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285834 7.777926
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285833 7.777913
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 -123.879729638443976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9903 %
Double Excitation Contribution : 5.0097 %
||T1||/||T2|| : 4.3545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.964529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083280 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101497 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054721 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087401 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052168 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049008 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194926
Printed all double excitations greater than 0.044765
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.702686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1857070950 5.0533471136
2 0.4993958574 13.5892525491
3 0.6693665926 18.2143915298
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.979855582091020
@@ 3 2 -123.666166819711947
@@ 3 3 -123.496196084483969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4735 %
Double Excitation Contribution (+/-): 0.0593 % / 0.4671 %
||T1||/||T2|| : 13.7457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950551 |
| 3 1 | 2 5 | 22 | | -0.297440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021071 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032865 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020099 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015204 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2221 %
Double Excitation Contribution (+/-): 0.0838 % / 0.6941 %
||T1||/||T2|| : 11.2936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.289482 |
| 3 1 | 2 5 | 22 | | 0.952586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024806 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036584 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029350 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025483 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018379 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.3815 %
Double Excitation Contribution (+/-): 0.4677 % / 75.1508 %
||T1||/||T2|| : 0.5678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.483670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.765788 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.358665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.098755
Printed all double excitations greater than 0.173918
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= 0.669367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185741 5.054268
2 0.499427 13.590095
3 0.669845 18.227412
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= 0.669845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185740 5.054255
2 0.499426 13.590083
3 0.669840 18.227263
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.495723054391149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4736 %
Double Excitation Contribution (+/-): 0.0593 % / 0.4670 %
||T1||/||T2|| : 13.7469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950541 |
| 3 1 | 2 5 | 22 | | -0.297473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021054 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032864 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020100 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015205 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2222 %
Double Excitation Contribution (+/-): 0.0838 % / 0.6940 %
||T1||/||T2|| : 11.2948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.289500 |
| 3 1 | 2 5 | 22 | | 0.952581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024803 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036564 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029353 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025478 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018379 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5710 %
Double Excitation Contribution (+/-): 0.4658 % / 74.9632 %
||T1||/||T2|| : 0.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.485577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.764589 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.358638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.099138
Printed all double excitations greater than 0.173700
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= 0.499426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185951 5.059972
2 0.499646 13.596056
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= 0.499646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185950 5.059967
2 0.499646 13.596051
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 -123.665916972994040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4770 %
Double Excitation Contribution (+/-): 0.0590 % / 0.4641 %
||T1||/||T2|| : 13.7911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950490 |
| 3 1 | 2 5 | 22 | | -0.297674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020941 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032802 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020086 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015061 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2285 %
Double Excitation Contribution (+/-): 0.0827 % / 0.6888 %
||T1||/||T2|| : 11.3409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.289699 |
| 3 1 | 2 5 | 22 | | 0.952550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024747 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036463 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029331 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025473 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018221 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017567
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186267 5.068570
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186266 5.068564
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 -123.979296368894282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4816 %
Double Excitation Contribution (+/-): 0.0585 % / 0.4600 %
||T1||/||T2|| : 13.8522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950432 |
| 3 1 | 2 5 | 22 | | -0.297914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020775 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032720 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020071 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.014868 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014401
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.666477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5223249623 14.2131852321
2 0.6523162780 17.7504288675
3 0.6646155555 18.0851092335
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.643237714813807
@@ 4 2 -123.513246399115673
@@ 4 3 -123.500947121600220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3004 %
Double Excitation Contribution : 90.6996 %
||T1||/||T2|| : 0.3202
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 | 16 | | -0.151352 |
| 3 2 | 1 1 | 11 | | -0.151352 |
| 4 1 | 1 5 | 9 | | -0.206935 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.836845 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.310583 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.310583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.060993
Printed all double excitations greater than 0.190473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2961 %
Double Excitation Contribution : 6.7039 %
||T1||/||T2|| : 3.7305
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 | 16 | | 0.652942 |
| 3 2 | 1 1 | 11 | | -0.652942 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.054912 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.054912 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.062899 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.062899 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.062899 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.062899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.193180
Printed all double excitations greater than 0.051784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3061 %
Double Excitation Contribution : 11.6939 %
||T1||/||T2|| : 2.7480
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 | 16 | | 0.634228 |
| 3 2 | 1 1 | 11 | | 0.634228 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.215510 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.068597 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.068597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.187943
Printed all double excitations greater than 0.068393
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= 0.664616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522345 14.213739
2 0.652317 17.750442
3 0.664616 18.085122
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.500946667248783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3012 %
Double Excitation Contribution : 90.6988 %
||T1||/||T2|| : 0.3202
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 | 16 | | -0.151365 |
| 3 2 | 1 1 | 11 | | -0.151365 |
| 4 1 | 1 5 | 9 | | -0.206933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.836841 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.310582 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.310582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.060996
Printed all double excitations greater than 0.190472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2961 %
Double Excitation Contribution : 6.7039 %
||T1||/||T2|| : 3.7305
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 | 16 | | 0.652942 |
| 3 2 | 1 1 | 11 | | -0.652942 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.054912 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.054912 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.062899 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.062899 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.062899 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.062899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.193180
Printed all double excitations greater than 0.051784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3048 %
Double Excitation Contribution : 11.6952 %
||T1||/||T2|| : 2.7478
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 | 16 | | 0.634223 |
| 3 2 | 1 1 | 11 | | 0.634223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.215538 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.068596 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.068596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.187941
Printed all double excitations greater than 0.068397
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= 0.652317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522481 14.217418
2 0.652328 17.750753
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.513234490846642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3068 %
Double Excitation Contribution : 90.6932 %
||T1||/||T2|| : 0.3203
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 | 16 | | -0.151406 |
| 3 2 | 1 1 | 11 | | -0.151406 |
| 4 1 | 1 5 | 9 | | -0.207005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.836791 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.310606 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.310606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.061014
Printed all double excitations greater than 0.190466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3029 %
Double Excitation Contribution : 6.6971 %
||T1||/||T2|| : 3.7325
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 | 16 | | 0.652970 |
| 3 2 | 1 1 | 11 | | -0.652970 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.054904 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.054904 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.062840 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.062840 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.062840 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.062840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.193187
Printed all double excitations greater than 0.051757
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523828 14.254093
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523815 14.253732
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.641747631157386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4077 %
Double Excitation Contribution : 90.5923 %
||T1||/||T2|| : 0.3223
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 | 16 | | -0.152339 |
| 3 2 | 1 1 | 11 | | -0.152339 |
| 4 1 | 1 5 | 9 | | -0.207949 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.835856 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.311048 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.311048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.061344
Printed all double excitations greater than 0.190360
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.662137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5082873572 13.8312025648
2 0.6323961589 17.2083748527
3 0.6603286422 17.9684563885
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.657275319968932
@@ 4 2 -123.533166518233415
@@ 4 3 -123.505234034903211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8005 %
Double Excitation Contribution (+/-): 0.6221 % / 83.5774 %
||T1||/||T2|| : 0.4332
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 | 16 | | 0.269443 |
| 3 2 | 1 1 | 11 | | -0.269443 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.803620 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.295259 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.295259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.079500
Printed all double excitations greater than 0.183521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1063 %
Double Excitation Contribution (+/-): 0.4075 % / 1.4862 %
||T1||/||T2|| : 7.1977
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 | 16 | | 0.661261 |
| 2 3 | 2 1 | 17 | | -0.209684 |
| 3 2 | 1 1 | 11 | | 0.661261 |
| 3 2 | 2 1 | 12 | | -0.209684 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030474 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5476 %
Double Excitation Contribution (+/-): 0.4095 % / 3.0429 %
||T1||/||T2|| : 5.2882
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 | 16 | | -0.662430 |
| 2 3 | 2 1 | 17 | | 0.201260 |
| 3 2 | 1 1 | 11 | | 0.662430 |
| 3 2 | 2 1 | 12 | | -0.201260 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.109458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037161
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= 0.660329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508308 13.831768
2 0.632393 17.208277
3 0.660326 17.968374
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.505237063046096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8041 %
Double Excitation Contribution (+/-): 0.6221 % / 83.5738 %
||T1||/||T2|| : 0.4333
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 | 16 | | 0.269473 |
| 3 2 | 1 1 | 11 | | -0.269473 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.803602 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.295253 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.295253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.079509
Printed all double excitations greater than 0.183517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1063 %
Double Excitation Contribution (+/-): 0.4075 % / 1.4862 %
||T1||/||T2|| : 7.1977
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 | 16 | | 0.661261 |
| 2 3 | 2 1 | 17 | | -0.209684 |
| 3 2 | 1 1 | 11 | | 0.661261 |
| 3 2 | 2 1 | 12 | | -0.209684 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030474 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5472 %
Double Excitation Contribution (+/-): 0.4095 % / 3.0434 %
||T1||/||T2|| : 5.2879
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 | 16 | | -0.662429 |
| 2 3 | 2 1 | 17 | | 0.201260 |
| 3 2 | 1 1 | 11 | | 0.662429 |
| 3 2 | 2 1 | 12 | | -0.201260 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.109474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037164
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= 0.632393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508626 13.840424
2 0.632404 17.208592
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.533158534105254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8378 %
Double Excitation Contribution (+/-): 0.6203 % / 83.5419 %
||T1||/||T2|| : 0.4338
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 | 16 | | 0.269754 |
| 3 2 | 1 1 | 11 | | -0.269754 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.803338 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.295352 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.295352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.079593
Printed all double excitations greater than 0.183480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1102 %
Double Excitation Contribution (+/-): 0.4067 % / 1.4830 %
||T1||/||T2|| : 7.2053
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 | 16 | | 0.661283 |
| 2 3 | 2 1 | 17 | | -0.209672 |
| 3 2 | 1 1 | 11 | | 0.661283 |
| 3 2 | 2 1 | 12 | | -0.209672 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030411 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027494
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509969 13.876966
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509957 13.876635
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.655605690419335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0287 %
Double Excitation Contribution (+/-): 0.6136 % / 83.3578 %
||T1||/||T2|| : 0.4369
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 | 16 | | 0.271351 |
| 3 2 | 1 1 | 11 | | -0.271351 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.802087 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.295532 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.295532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.080072
Printed all double excitations greater than 0.183272
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.8992328618
Total MP2 energy: -124.1465124775
Total CC2 energy: -124.1487898130
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3713741 | 10.10560 | 81507.190 | 97.73 |
| ^1A1 | 2 | 0.5820551 | 15.83853 | 127746.334 | 98.08 |
| ^1A1 | 3 | 0.6542700 | 17.80359 | 143595.666 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3372120 | 9.17600 | 74009.476 | 99.54 |
| ^3A1 | 2 | 0.4686325 | 12.75214 | 102852.954 | 99.82 |
| ^3A1 | 3 | 0.6099424 | 16.59738 | 133866.878 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2891970 | 7.86945 | 63471.411 | 97.64 |
| ^1B1 | 2 | 0.5411647 | 14.72584 | 118771.930 | 97.65 |
| ^1B1 | 3 | 0.7172770 | 19.51810 | 157424.095 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1812432 | 4.93188 | 39778.293 | 99.73 |
| ^3B1 | 2 | 0.4981467 | 13.55526 | 109330.556 | 99.75 |
| ^3B1 | 3 | 0.6974003 | 18.97723 | 153061.668 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2891970 | 7.86945 | 63471.411 | 97.64 |
| ^1B2 | 2 | 0.5411647 | 14.72584 | 118771.930 | 97.65 |
| ^1B2 | 3 | 0.7172770 | 19.51810 | 157424.095 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1812432 | 4.93188 | 39778.293 | 99.73 |
| ^3B2 | 2 | 0.4981467 | 13.55526 | 109330.556 | 99.75 |
| ^3B2 | 3 | 0.6974003 | 18.97723 | 153061.668 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6524382 | 17.75375 | 143193.626 | 96.25 |
| ^1A2 | 2 | 0.6542706 | 17.80361 | 143595.794 | 95.57 |
| ^1A2 | 3 | 0.8798587 | 23.94217 | 193106.666 | 83.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6318175 | 17.19263 | 138667.919 | 98.85 |
| ^3A2 | 2 | 0.6504591 | 17.69989 | 142759.265 | 98.61 |
| ^3A2 | 3 | 0.8566934 | 23.31181 | 188022.460 | 99.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.7774157282
2 ^1A1 -123.5667346828
3 ^1A1 -123.4945198112
1 ^3A1 -123.8115778255
2 ^3A1 -123.6801572695
3 ^3A1 -123.5388474302
1 ^1B1 -123.8595927824
2 ^1B1 -123.6076250775
3 ^1B1 -123.4315128520
1 ^3B1 -123.9675465739
2 ^3B1 -123.6506431439
3 ^3B1 -123.4513895308
1 ^1B2 -123.8595927824
2 ^1B2 -123.6076250775
3 ^1B2 -123.4315128520
1 ^3B2 -123.9675465739
2 ^3B2 -123.6506431439
3 ^3B2 -123.4513895308
1 ^1A2 -123.4963516412
2 ^1A2 -123.4945192279
3 ^1A2 -123.2689310946
1 ^3A2 -123.5169722807
2 ^3A2 -123.4983307354
3 ^3A2 -123.2920964406
Total SCF energy: -123.8992328618
Total RSTAR energy: -124.1487898130
Total CCSD energy: -124.1604554001
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3715583 | 10.11062 | 81547.628 | 95.79 |
| ^1A1 | 2 | 0.5534976 | 15.06144 | 121478.690 | 20.03 |
| ^1A1 | 3 | 0.5725890 | 15.58094 | 125668.754 | 90.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3401237 | 9.25524 | 74648.522 | 99.15 |
| ^3A1 | 2 | 0.4741007 | 12.90094 | 104053.078 | 99.45 |
| ^3A1 | 3 | 0.6077875 | 16.53874 | 133393.932 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2878189 | 7.83195 | 63168.948 | 95.40 |
| ^1B1 | 2 | 0.5317484 | 14.46961 | 116705.283 | 91.29 |
| ^1B1 | 3 | 0.7198251 | 19.58744 | 157983.355 | 31.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1868639 | 5.08483 | 41011.887 | 99.53 |
| ^3B1 | 2 | 0.5012206 | 13.63891 | 110005.214 | 99.32 |
| ^3B1 | 3 | 0.7026861 | 19.12106 | 154221.771 | 79.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2878189 | 7.83195 | 63168.948 | 95.40 |
| ^1B2 | 2 | 0.5317484 | 14.46961 | 116705.283 | 91.29 |
| ^1B2 | 3 | 0.7198251 | 19.58744 | 157983.355 | 31.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1868639 | 5.08483 | 41011.887 | 99.53 |
| ^3B2 | 2 | 0.5012206 | 13.63891 | 110005.214 | 99.32 |
| ^3B2 | 3 | 0.7026861 | 19.12106 | 154221.771 | 79.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5535001 | 15.06150 | 121479.238 | 13.43 |
| ^1A2 | 2 | 0.6519950 | 17.74169 | 143096.360 | 94.83 |
| ^1A2 | 3 | 0.6664772 | 18.13577 | 146274.832 | 85.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5418237 | 14.74377 | 118916.562 | 25.00 |
| ^3A2 | 2 | 0.6310071 | 17.17058 | 138490.047 | 98.54 |
| ^3A2 | 3 | 0.6621371 | 18.01767 | 145322.295 | 95.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.7888970623
2 ^1A1 -123.6069577584
3 ^1A1 -123.5878664213
1 ^3A1 -123.8203317063
2 ^3A1 -123.6863546877
3 ^3A1 -123.5526679199
1 ^1B1 -123.8726364907
2 ^1B1 -123.6287070020
3 ^1B1 -123.4406302655
1 ^3B1 -123.9735914937
2 ^3B1 -123.6592347632
3 ^3B1 -123.4577693012
1 ^1B2 -123.8726364907
2 ^1B2 -123.6287070020
3 ^1B2 -123.4406302655
1 ^3B2 -123.9735914937
2 ^3B2 -123.6592347632
3 ^3B2 -123.4577693012
1 ^1A2 -123.6069552606
2 ^1A2 -123.5084604036
3 ^1A2 -123.4939782206
1 ^3A2 -123.6186316727
2 ^3A2 -123.5294483099
3 ^3A2 -123.4983182976
Total SCF energy: -123.8992328618
Total RSTAR energy: -124.1604554001
Total CC3 energy: -124.1655626771
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3682018 | 10.01928 | 80810.955 | 95.25 |
| ^1A1 | 2 | 0.5238168 | 14.25378 | 114964.496 | 14.48 |
| ^1A1 | 3 | 0.5667875 | 15.42307 | 124395.466 | 69.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3367978 | 9.16474 | 73918.580 | 99.04 |
| ^3A1 | 2 | 0.4741221 | 12.90152 | 104057.769 | 99.38 |
| ^3A1 | 3 | 0.6099434 | 16.59740 | 133867.099 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2858330 | 7.77791 | 62733.100 | 94.99 |
| ^1B1 | 2 | 0.5298554 | 14.41810 | 116289.818 | 90.31 |
| ^1B1 | 3 | 0.6846423 | 18.63006 | 150261.612 | 7.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1862663 | 5.06856 | 40880.729 | 99.48 |
| ^3B1 | 2 | 0.4996457 | 13.59605 | 109659.556 | 99.23 |
| ^3B1 | 3 | 0.6698396 | 18.22726 | 147012.803 | 24.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2858330 | 7.77791 | 62733.100 | 94.99 |
| ^1B2 | 2 | 0.5298554 | 14.41810 | 116289.818 | 90.31 |
| ^1B2 | 3 | 0.6846423 | 18.63006 | 150261.612 | 7.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1862663 | 5.06856 | 40880.729 | 99.48 |
| ^3B2 | 2 | 0.4996457 | 13.59605 | 109659.556 | 99.23 |
| ^3B2 | 3 | 0.6698396 | 18.22726 | 147012.803 | 24.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5238150 | 14.25373 | 114964.113 | 9.41 |
| ^1A2 | 2 | 0.6523282 | 17.75075 | 143169.487 | 93.30 |
| ^1A2 | 3 | 0.6646160 | 18.08512 | 145866.352 | 88.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5099570 | 13.87664 | 111922.621 | 16.03 |
| ^3A2 | 2 | 0.6324041 | 17.20859 | 138796.665 | 98.11 |
| ^3A2 | 3 | 0.6603256 | 17.96837 | 144924.719 | 96.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.7973608708
2 ^1A1 -123.6417458882
3 ^1A1 -123.5987752252
1 ^3A1 -123.8287648443
2 ^3A1 -123.6914405921
3 ^3A1 -123.5556192909
1 ^1B1 -123.8797296384
2 ^1B1 -123.6357072765
3 ^1B1 -123.4809203926
1 ^3B1 -123.9792963689
2 ^3B1 -123.6659169730
3 ^3B1 -123.4957230544
1 ^1B2 -123.8797296384
2 ^1B2 -123.6357072765
3 ^1B2 -123.4809203926
1 ^3B2 -123.9792963689
2 ^3B2 -123.6659169730
3 ^3B2 -123.4957230544
1 ^1A2 -123.6417476312
2 ^1A2 -123.5132344908
3 ^1A2 -123.5009466672
1 ^3A2 -123.6556056904
2 ^3A2 -123.5331585341
3 ^3A2 -123.5052370630
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1294.660 170.035
Date and time (Linux) : Wed Oct 9 15:34:11 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 minutes 35 seconds
Total wall time used in DALTON: 2 minutes 50 seconds
Date and time (Linux) : Wed Oct 9 15:34:11 2019
Host name : nazare076.cluster
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