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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 15:30:21 2019
Host name : nazare063.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 1.600
*******************************************************************
*********** 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 0.58701211 Isotope 1
5 : 0.00000000 0.00000000 -1.01298789 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 -1.0129878896
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5870121104
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.996736 0.000000 1.000000 0.000000
IC 4.996736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 101141.83 MHz ( 3.373728 cm-1)
@ Nuclear repulsion energy : 28.125000000000 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 0.21816954 0.55453164 1.84971843
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: 0.07 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 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
-26.389175 -7.773590 -1.796923 -0.765023 -0.345017
-0.115372
Huckel EWMO eigenvalues for symmetry : 2
-0.820799 -0.219101
Huckel EWMO eigenvalues for symmetry : 3
-0.820799 -0.219101
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:30:21 2019
Host name : nazare063.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 -123.126502056 3.14D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.986535
@ MULPOP B -0.07; F 0.07;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.561274179 9.41D-01 -4.35D-01 5 1 1 0
Virial theorem: -V/T = 1.962284
@ MULPOP B -0.38; F 0.38;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.593731571 2.34D-01 -3.25D-02 5 1 1 0
Virial theorem: -V/T = 1.975452
@ MULPOP B -0.56; F 0.56;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -123.597247345 5.68D-02 -3.52D-03 5 1 1 0
Virial theorem: -V/T = 1.973001
@ MULPOP B -0.54; F 0.54;
-----------------------------------------------------------------------------
@ 5 -123.597529523 1.08D-02 -2.82D-04 5 1 1 0
Virial theorem: -V/T = 1.973473
@ MULPOP B -0.56; F 0.56;
-----------------------------------------------------------------------------
@ 6 -123.597547529 1.54D-03 -1.80D-05 5 1 1 0
Virial theorem: -V/T = 1.973406
@ MULPOP B -0.56; F 0.56;
-----------------------------------------------------------------------------
@ 7 -123.597547950 2.75D-04 -4.21D-07 5 1 1 0
Virial theorem: -V/T = 1.973417
@ MULPOP B -0.57; F 0.57;
-----------------------------------------------------------------------------
@ 8 -123.597547958 2.84D-05 -8.27D-09 5 1 1 0
Virial theorem: -V/T = 1.973415
@ MULPOP B -0.57; F 0.57;
-----------------------------------------------------------------------------
@ 9 -123.597547958 2.17D-06 -8.76D-11 5 1 1 0
Virial theorem: -V/T = 1.973415
@ MULPOP B -0.57; F 0.57;
-----------------------------------------------------------------------------
@ 10 -123.597547958 3.33D-07 -3.98D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.597547958345 3.33D-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 -26.45501000 -7.67089837 -1.94131004 -1.00594632 -0.35582007
0.23785350 0.45402736 0.88355653 0.92419701 1.41261296
1.76820331 2.39442715 3.00155823 3.85173491 5.34800829
8.00029939
2 B1 -0.95110162 0.18004567 0.55790156 1.23734639 1.41877382
4.26536017
3 B2 -0.95110162 0.18004567 0.55790156 1.23734639 1.41877382
4.26536017
4 A2 0.88355653 3.85173491
E(LUMO) : 0.18004567 au (symmetry 3)
- E(HOMO) : -0.35582007 au (symmetry 1)
------------------------------------------
gap : 0.53586574 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.030 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.597547958345
@ Nuclear repulsion: 28.125000000000
@ Electronic energy: -151.722547958345
@ Final gradient norm: 0.000000333065
Date and time (Linux) : Wed Oct 9 15:30:21 2019
Host name : nazare063.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 -0.0006 1.0062 -0.0441 0.0093 -0.0441 -0.0772 0.2555
2 B :s -0.0018 0.0443 0.5394 -0.5412 0.5510 -0.2797 1.3282
3 B :s 0.0009 -0.0214 -0.3005 0.3304 0.3368 1.1818 -2.6233
4 B :pz -0.0015 0.0288 0.4625 -0.5362 -0.5798 0.1685 -1.0372
5 B :pz 0.0010 -0.0141 -0.2314 0.2923 0.1357 1.0844 1.0502
6 B :dxx 0.0003 -0.0027 -0.0184 0.0184 0.0150 -0.0625 0.2360
7 B :dyy 0.0003 -0.0027 -0.0184 0.0184 0.0150 -0.0625 0.2360
8 B :dzz -0.0002 0.0027 0.0517 -0.0537 -0.0335 0.0072 0.2027
9 F :s 1.0011 -0.0017 0.0086 -0.0141 -0.0102 0.0251 -0.0416
10 F :s 0.0078 0.0255 0.9874 0.2022 -0.1783 -0.1877 -0.1389
11 F :s -0.0025 -0.0406 -0.4479 0.4878 0.0801 -0.8067 0.5156
12 F :pz -0.0026 -0.0230 -0.2584 0.9898 0.0857 -0.0927 0.0993
13 F :pz 0.0014 0.0186 0.1645 -0.2178 -0.0651 -0.0575 -0.3814
14 F :dxx -0.0011 -0.0009 0.0011 0.0030 0.0041 0.0155 -0.0115
15 F :dyy -0.0011 -0.0009 0.0011 0.0030 0.0041 0.0155 -0.0115
16 F :dzz -0.0005 0.0042 0.0227 -0.0223 -0.0106 0.0026 0.0134
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 -0.3059 0.9503 -0.2704 0.3679 1.6785 -0.0000
2 B :s -0.0000 -1.3649 4.3705 0.3261 0.0689 6.0796 -0.0000
3 B :s 0.0000 0.2315 -2.4379 1.4246 -0.7662 -3.7327 0.0000
4 B :pz -0.0000 0.0956 0.1803 -0.7373 -0.7136 3.6616 -0.0000
5 B :pz 0.0000 -0.5013 -0.6459 0.6368 0.5370 -1.5578 0.0000
6 B :dxx 0.4957 0.4312 -0.2222 -0.4782 0.5489 -0.1265 0.1135
7 B :dyy -0.4957 0.4312 -0.2222 -0.4782 0.5489 -0.1265 -0.1135
8 B :dzz -0.0000 -0.4669 -0.8801 -0.7284 -0.0649 0.6773 -0.0000
9 F :s -0.0000 -0.0348 -0.0595 0.3540 0.6469 0.1019 -0.0000
10 F :s -0.0000 -0.2593 -0.4257 1.5248 2.5383 0.1753 0.0000
11 F :s 0.0000 1.3163 0.6431 -1.3077 -3.0974 -4.3341 0.0000
12 F :pz 0.0000 0.4476 -0.5295 0.6547 -0.8136 0.9151 0.0000
13 F :pz -0.0000 -0.4855 1.8900 -0.9673 1.3527 0.6573 -0.0000
14 F :dxx 0.0214 0.0031 -0.0319 0.0811 0.0668 -0.1141 -0.5081
15 F :dyy -0.0214 0.0031 -0.0319 0.0811 0.0668 -0.1141 0.5081
16 F :dzz 0.0000 -0.0173 0.0006 0.0622 0.2295 0.3046 -0.0000
Orbital 15
1 B :s 2.9685
2 B :s 9.7788
3 B :s -5.6706
4 B :pz 4.5361
5 B :pz -2.2462
6 B :dxx -0.2615
7 B :dyy -0.2615
8 B :dzz 0.2623
9 F :s 0.3572
10 F :s 1.2611
11 F :s -6.1897
12 F :pz 0.6158
13 F :pz 2.1336
14 F :dxx 0.3020
15 F :dyy 0.3020
16 F :dzz -0.6308
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.3821 -0.2958 1.8108 1.2104 -0.2625 1.1562
2 B :px 0.1800 -0.8720 -1.5394 -0.2373 -0.2680 -0.5024
3 B :dxz -0.0771 -0.0286 -0.1623 1.5717 0.0022 0.6143
4 F :px -0.9374 0.3335 -0.2708 -0.0987 -1.3272 0.0915
5 F :px 0.1345 0.2073 -0.1369 -1.5729 1.9096 -0.9194
6 F :dxz 0.0405 -0.0034 -0.0427 -0.0539 0.0409 1.0951
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.3821 -0.2958 1.8108 1.2104 -0.2625 1.1562
2 B :py 0.1800 -0.8720 -1.5394 -0.2373 -0.2680 -0.5024
3 B :dyz -0.0771 -0.0286 -0.1623 1.5717 0.0022 0.6143
4 F :py -0.9374 0.3335 -0.2708 -0.0987 -1.3272 0.0915
5 F :py 0.1345 0.2073 -0.1369 -1.5729 1.9096 -0.9194
6 F :dyz 0.0405 -0.0034 -0.0427 -0.0539 0.0409 1.0951
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9913 -0.2271
2 F :dxy -0.0428 1.0161
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:30:21 2019
Host name : nazare063.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 : -123.8399780053934904
Iter. 1: Coupled cluster CC2 energy : -123.8398666180486174
Iter. 2: Coupled cluster CC2 energy : -123.8414391998423270
Iter. 3: Coupled cluster CC2 energy : -123.8416975406868943
Iter. 4: Coupled cluster CC2 energy : -123.8416743605130819
Iter. 5: Coupled cluster CC2 energy : -123.8416727807143758
Iter. 6: Coupled cluster CC2 energy : -123.8416735009639780
Iter. 7: Coupled cluster CC2 energy : -123.8416734642209605
Iter. 8: Coupled cluster CC2 energy : -123.8416734300563462
Iter. 9: Coupled cluster CC2 energy : -123.8416734308775915
CC2 energy converged to within 0.10D-07 is -123.841673430878
Final 2-norm of the CC vector function: 2.24951389D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.5975479583
Total MP2 energy: -123.8399780054
Total CC2 energy: -123.8416734309
+--------------------------------------------+
! 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.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3597491494 9.7892723247
2 0.5668493770 15.4247561856
3 0.7448015670 20.2670816001
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.481924281435894
@@ 1 2 -123.274824053919801
@@ 1 3 -123.096871863866070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7867 %
Double Excitation Contribution : 2.2133 %
||T1||/||T2|| : 6.6470
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 | | 0.986867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.050507 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.094398 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.031763 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.041690 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.041690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3832 %
Double Excitation Contribution : 1.6168 %
||T1||/||T2|| : 7.8007
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 | | 0.984954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.053801 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.034467 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.047396 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.028848 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.034481 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.047400 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.028848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6018 %
Double Excitation Contribution : 3.3982 %
||T1||/||T2|| : 5.3318
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 | | -0.671484 |
| 3 3 | 1 1 | 61 | | 0.671481 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.052164 |
| 3 2 3 2 | 4 1 1 1 | 64 56 | 2072 | -0.041120 |
| 3 2 3 2 | 1 4 1 1 | 61 59 | 1889 | 0.041119 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052166 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.038384 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.038382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036868
--------------------------
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 0.3289955296 8.9524237580
2 0.4550474479 12.3824709387
3 0.6991811364 19.0256865358
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.512677901325347
@@ 1 2 -123.386625982974010
@@ 1 3 -123.142492294444338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5511 %
Double Excitation Contribution (+/-): 0.0923 % / 0.3566 %
||T1||/||T2|| : 14.8912
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 | | 0.990512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032957 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.022328 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.019912 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.019912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199551
Printed all double excitations greater than 0.013401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8290 %
Double Excitation Contribution (+/-): 0.0290 % / 0.1420 %
||T1||/||T2|| : 24.1609
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 | | 0.992870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.010642 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.010442 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.014552 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.014554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199829
Printed all double excitations greater than 0.008271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0273 %
Double Excitation Contribution (+/-): 0.4248 % / 0.5479 %
||T1||/||T2|| : 10.0898
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 | | 0.656606 |
| 2 2 | 2 1 | 57 | | -0.219951 |
| 3 3 | 1 1 | 61 | | 0.656531 |
| 3 3 | 2 1 | 62 | | -0.219932 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 4 1 1 1 | 59 56 | (-) 1767 | 0.021893 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.035702 |
| 3 3 3 3 | 4 1 1 1 | 64 61 | (-) 2077 | 0.021890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019725
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3033311790 8.2540612557
2 0.5645184323 15.3613279562
3 0.7639318109 20.7876420170
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.538342251838444
@@ 2 2 -123.277154998530463
@@ 2 3 -123.077741619964982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6397 %
Double Excitation Contribution : 2.3603 %
||T1||/||T2|| : 6.4318
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 | | 0.982862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.053430 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.081394 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.036527 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.053134 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.033775 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.036527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8004 %
Double Excitation Contribution : 2.1996 %
||T1||/||T2|| : 6.6681
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 | | 0.982233 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101271 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.033166 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.029810 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | 1413 | -0.031169 |
| 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.029810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6217 %
Double Excitation Contribution : 4.3783 %
||T1||/||T2|| : 4.6733
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 | | -0.948680 |
| 2 1 | 2 4 | 17 | | 0.217712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.083984 |
| 2 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.047288 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.057659 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.072975 |
| 2 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.044766 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.056936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041849
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2061983265 5.6109418866
2 0.5055825477 13.7576009557
3 0.7470995833 20.3296138054
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.635475104350760
@@ 2 2 -123.336090883163820
@@ 2 3 -123.094573847537362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7332 %
Double Excitation Contribution (+/-): 0.0478 % / 0.2190 %
||T1||/||T2|| : 19.3340
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 | | 0.953480 |
| 2 1 | 2 5 | 22 | | -0.292436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.011033 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022711 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.011724 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.011806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199733
Printed all double excitations greater than 0.010331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7571 %
Double Excitation Contribution (+/-): 0.0469 % / 0.1960 %
||T1||/||T2|| : 20.2672
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 | | 0.287283 |
| 2 1 | 2 5 | 22 | | 0.955851 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.012563 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.010517 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015107 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.014631 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.012674 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.014682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199757
Printed all double excitations greater than 0.009856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4825 %
Double Excitation Contribution (+/-): 0.5098 % / 1.0077 %
||T1||/||T2|| : 8.0558
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 | | -0.945697 |
| 2 1 | 2 4 | 17 | | 0.271702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032728 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | -0.030444 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | 0.027932 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.030845 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.035686 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | -0.026156 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | 0.027870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024638
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3033311790 8.2540612557
2 0.5645184323 15.3613279562
3 0.7639318109 20.7876420170
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.538342251838444
@@ 3 2 -123.277154998530477
@@ 3 3 -123.077741619964982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6397 %
Double Excitation Contribution : 2.3603 %
||T1||/||T2|| : 6.4318
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 | | 0.982862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.053430 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.081394 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.036527 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.053134 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.033775 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.036527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8004 %
Double Excitation Contribution : 2.1996 %
||T1||/||T2|| : 6.6681
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 | | 0.982233 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101271 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.033166 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.029810 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | 1413 | -0.031169 |
| 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.029810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6217 %
Double Excitation Contribution : 4.3783 %
||T1||/||T2|| : 4.6733
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 | | -0.948680 |
| 3 1 | 2 4 | 17 | | 0.217712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.072975 |
| 3 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.044766 |
| 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.056936 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.083984 |
| 3 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.047288 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.057659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041849
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2061983265 5.6109418866
2 0.5055825477 13.7576009557
3 0.7470995833 20.3296138054
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.635475104350760
@@ 3 2 -123.336090883163834
@@ 3 3 -123.094573847537362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7332 %
Double Excitation Contribution (+/-): 0.0478 % / 0.2190 %
||T1||/||T2|| : 19.3340
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 | | 0.953480 |
| 3 1 | 2 5 | 22 | | -0.292436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.011033 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022711 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.011724 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.011806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199733
Printed all double excitations greater than 0.010331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7571 %
Double Excitation Contribution (+/-): 0.0469 % / 0.1960 %
||T1||/||T2|| : 20.2672
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 | | 0.287283 |
| 3 1 | 2 5 | 22 | | 0.955851 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.012563 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.010517 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015107 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.014631 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.012674 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.014682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199757
Printed all double excitations greater than 0.009856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4825 %
Double Excitation Contribution (+/-): 0.5098 % / 1.0077 %
||T1||/||T2|| : 8.0558
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 | | -0.945697 |
| 3 1 | 2 4 | 17 | | 0.271702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.035686 |
| 3 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | 0.027870 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032728 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | -0.030444 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | 0.027932 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.030845 |
| 2 2 3 1 | 4 5 1 4 | 19 20 | (+) 2869 | 0.026156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024638
*******************************************************************************
--------------------------
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.801
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7436291870 20.2351795167
2 0.7448026386 20.2671107592
3 0.8787489149 23.9119743487
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.098044243895046
@@ 4 2 -123.096870792289536
@@ 4 3 -122.962924515930609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5654 %
Double Excitation Contribution : 3.4346 %
||T1||/||T2|| : 5.3024
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 | | 0.669120 |
| 3 2 | 1 1 | 11 | | -0.669120 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.047248 |
| 4 1 1 1 | 1 3 5 4 | 9 36 | 2153 | -0.039035 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.047248 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.047248 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.047248 |
| 2 1 3 1 | 4 8 1 5 | 19 52 | 2483 | 0.039035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.196535
Printed all double excitations greater than 0.037065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7055 %
Double Excitation Contribution : 4.2945 %
||T1||/||T2|| : 4.7207
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 | | 0.668359 |
| 3 2 | 1 1 | 11 | | 0.668359 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.076408 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.054622 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.049228 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.049228 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.054622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0149 %
Double Excitation Contribution : 11.9851 %
||T1||/||T2|| : 2.7099
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 | | -0.935193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.312512 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.071772 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.071772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.187633
Printed all double excitations greater than 0.069239
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7207315910 19.6121042340
2 0.7415619279 20.1789265345
3 0.8477050980 23.0672291185
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.120941839912874
@@ 4 2 -123.100111503018155
@@ 4 3 -122.993968332874530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9600 %
Double Excitation Contribution (+/-): 0.2973 % / 0.7427 %
||T1||/||T2|| : 9.7548
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 | | 0.658593 |
| 2 3 | 2 1 | 17 | | -0.200808 |
| 3 2 | 1 1 | 11 | | 0.658593 |
| 3 2 | 2 1 | 12 | | -0.200808 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.021852 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.021852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6580 %
Double Excitation Contribution (+/-): 0.3337 % / 1.0083 %
||T1||/||T2|| : 8.5740
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 | | -0.675940 |
| 3 2 | 1 1 | 11 | | 0.675940 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.034163 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.026554 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.026554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7579 %
Double Excitation Contribution (+/-): 0.0366 % / 0.2055 %
||T1||/||T2|| : 20.2975
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 | | 0.982137 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | 0.013911 |
| 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | -0.013911 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.013719 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.015690 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.014445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199758
Printed all double excitations greater than 0.009842
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 : -123.8416734308775915
Iter. 1: Coupled cluster CCSD energy : -123.8483330218685410
Iter. 2: Coupled cluster CCSD energy : -123.8537284948661892
Iter. 3: Coupled cluster CCSD energy : -123.8535616958361061
Iter. 4: Coupled cluster CCSD energy : -123.8535498869704838
Iter. 5: Coupled cluster CCSD energy : -123.8535490431663249
Iter. 6: Coupled cluster CCSD energy : -123.8535425059488517
Iter. 7: Coupled cluster CCSD energy : -123.8535425413716382
Iter. 8: Coupled cluster CCSD energy : -123.8535425734522448
Iter. 9: Coupled cluster CCSD energy : -123.8535425751901187
CCSD energy converged to within 0.10D-07 is -123.853542575190
Final 2-norm of the CC vector function: 8.81822972D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.5975479583
Total RSTAR energy: -123.8416734309
Total CCSD energy: -123.8535425752
+--------------------------------------------+
! 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 0.3590277673 9.7696425175
2 0.5606700014 15.2566068233
3 0.6060736116 16.4921019049
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.494514807911557
@@ 1 2 -123.292872573783612
@@ 1 3 -123.247468963586527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9616 %
Double Excitation Contribution : 4.0384 %
||T1||/||T2|| : 4.8747
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 | | 0.977611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.058788 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.131959 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.060959 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.054576 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.054576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.195920
Printed all double excitations greater than 0.040191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6309 %
Double Excitation Contribution : 4.3691 %
||T1||/||T2|| : 4.6784
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 | | 0.970544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.088731 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.051822 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.083153 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.065508 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.051822 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.083153 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.065508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195582
Printed all double excitations greater than 0.041805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.2620 %
Double Excitation Contribution : 82.7380 %
||T1||/||T2|| : 0.4568
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 | | -0.313080 |
| 2 2 | 1 1 | 56 | | 0.184721 |
| 3 3 | 1 1 | 61 | | -0.184721 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.493946 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.401572 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.493946 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.401572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.083095
Printed all double excitations greater than 0.181921
--------------------------
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 0.3308192579 9.0020499296
2 0.4598220955 12.5123957095
3 0.6966556391 18.9569642585
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.522723317333003
@@ 1 2 -123.393720479669071
@@ 1 3 -123.156886936055997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1931 %
Double Excitation Contribution (+/-): 0.1051 % / 0.7018 %
||T1||/||T2|| : 11.0871
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 | | 0.989063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048514 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033284 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.027036 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.027036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5381 %
Double Excitation Contribution (+/-): 0.0340 % / 0.4279 %
||T1||/||T2|| : 14.6805
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 | | 0.991589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019652 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016536 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.033086 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.033086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.013592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6499 %
Double Excitation Contribution (+/-): 0.4509 % / 0.8992 %
||T1||/||T2|| : 8.5482
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 | | 0.652808 |
| 2 2 | 2 1 | 57 | | -0.227067 |
| 3 3 | 1 1 | 61 | | 0.652768 |
| 3 3 | 2 1 | 62 | | -0.227054 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.030919 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.026758 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.026756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023238
*******************************************************************************
--------------------------
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 0.3009333387 8.1888127000
2 0.5558521418 15.1255061952
3 0.7510902280 20.4382047712
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.552609236523978
@@ 2 2 -123.297690433360913
@@ 2 3 -123.102452347161929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3745 %
Double Excitation Contribution : 4.6255 %
||T1||/||T2|| : 4.5408
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 | | 0.971599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.073152 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.122567 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048081 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.083689 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.195320
Printed all double excitations greater than 0.043014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1006 %
Double Excitation Contribution : 7.8994 %
||T1||/||T2|| : 3.4145
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 | | 0.954086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.216440 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059029 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.101100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191938
Printed all double excitations greater than 0.056212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8217 %
Double Excitation Contribution : 89.1783 %
||T1||/||T2|| : 0.3484
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 | | 0.308049 |
| 2 1 | 3 5 | 23 | | 0.075492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.797588 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.466240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.065793
Printed all double excitations greater than 0.188868
*******************************************************************************
--------------------------
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 0.2107432942 5.7346167479
2 0.5081175103 13.8265807953
3 0.7351045937 20.0032135331
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.642799280997579
@@ 2 2 -123.345425064937729
@@ 2 3 -123.118437981510127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5239 %
Double Excitation Contribution (+/-): 0.0494 % / 0.4267 %
||T1||/||T2|| : 14.4583
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 | | 0.953509 |
| 2 1 | 2 5 | 22 | | -0.288796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018348 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.035029 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020788 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.015682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199523
Printed all double excitations greater than 0.013800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3816 %
Double Excitation Contribution (+/-): 0.0653 % / 0.5531 %
||T1||/||T2|| : 12.6769
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 | | 0.280243 |
| 2 1 | 2 5 | 22 | | 0.956086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023247 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.016847 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033329 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026428 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023396 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.7488 %
Double Excitation Contribution (+/-): 0.3052 % / 62.9460 %
||T1||/||T2|| : 0.7622
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 | | 0.545697 |
| 2 1 | 1 4 | 16 | | 0.236730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.692302 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.348313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.121242
Printed all double excitations greater than 0.159061
*******************************************************************************
--------------------------
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 0.3009333387 8.1888127000
2 0.5558521418 15.1255061952
3 0.7510902280 20.4382047712
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.552609236523978
@@ 3 2 -123.297690433360913
@@ 3 3 -123.102452347161943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3745 %
Double Excitation Contribution : 4.6255 %
||T1||/||T2|| : 4.5408
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 | | 0.971599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.073152 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.122567 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.048081 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.083689 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.195320
Printed all double excitations greater than 0.043014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1006 %
Double Excitation Contribution : 7.8994 %
||T1||/||T2|| : 3.4145
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 | | 0.954086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.216440 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059029 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.101100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191938
Printed all double excitations greater than 0.056212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8217 %
Double Excitation Contribution : 89.1783 %
||T1||/||T2|| : 0.3484
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 | | 0.308049 |
| 3 1 | 3 5 | 23 | | 0.075492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.797588 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.466240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.065793
Printed all double excitations greater than 0.188868
*******************************************************************************
--------------------------
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 0.2107432942 5.7346167479
2 0.5081175103 13.8265807953
3 0.7351045937 20.0032135331
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.642799280997579
@@ 3 2 -123.345425064937714
@@ 3 3 -123.118437981510127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5239 %
Double Excitation Contribution (+/-): 0.0494 % / 0.4267 %
||T1||/||T2|| : 14.4583
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 | | 0.953509 |
| 3 1 | 2 5 | 22 | | -0.288796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018348 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.035029 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020788 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199523
Printed all double excitations greater than 0.013800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3816 %
Double Excitation Contribution (+/-): 0.0653 % / 0.5531 %
||T1||/||T2|| : 12.6769
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 | | 0.280243 |
| 3 1 | 2 5 | 22 | | 0.956086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023247 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.016847 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033329 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026428 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023396 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.024509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.7488 %
Double Excitation Contribution (+/-): 0.3052 % / 62.9460 %
||T1||/||T2|| : 0.7622
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 | | 0.545697 |
| 3 1 | 1 4 | 16 | | 0.236730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.692302 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.348313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.121242
Printed all double excitations greater than 0.159061
*******************************************************************************
--------------------------
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 0.6060732662 16.4920925067
2 0.7417026294 20.1827552182
3 0.7552744595 20.5520635003
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.247469308961641
@@ 4 2 -123.111839945786841
@@ 4 3 -123.098268115732495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5898 %
Double Excitation Contribution : 88.4102 %
||T1||/||T2|| : 0.3621
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 | | -0.151355 |
| 3 2 | 1 1 | 11 | | -0.151355 |
| 4 1 | 1 5 | 9 | | -0.256537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.809465 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.329042 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.329042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.068087
Printed all double excitations greater than 0.188053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0120 %
Double Excitation Contribution : 6.9880 %
||T1||/||T2|| : 3.6483
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 | | 0.655397 |
| 3 2 | 1 1 | 11 | | -0.655397 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.117573 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.117573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.192885
Printed all double excitations greater than 0.052870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3956 %
Double Excitation Contribution : 9.6044 %
||T1||/||T2|| : 3.0679
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 | | 0.641550 |
| 3 2 | 1 1 | 11 | | 0.641550 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.213922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.190153
Printed all double excitations greater than 0.061982
*******************************************************************************
--------------------------
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 0.5967095820 16.2372936971
2 0.7195178174 19.5790757746
3 0.7520832614 20.4652265840
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.256832993208832
@@ 4 2 -123.134024757812796
@@ 4 3 -123.101459313784886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6120 %
Double Excitation Contribution (+/-): 0.3764 % / 82.0116 %
||T1||/||T2|| : 0.4624
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 | | 0.284760 |
| 3 2 | 1 1 | 11 | | -0.284760 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.787441 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.305619 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.305619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.083933
Printed all double excitations greater than 0.181536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.3068 % / 1.2434 %
||T1||/||T2|| : 7.9690
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 | | 0.656620 |
| 2 3 | 2 1 | 17 | | -0.207041 |
| 3 2 | 1 1 | 11 | | 0.656620 |
| 3 2 | 2 1 | 12 | | -0.207041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.038097 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.038097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8713 %
Double Excitation Contribution (+/-): 0.3056 % / 2.8232 %
||T1||/||T2|| : 5.5644
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 | | -0.664614 |
| 2 3 | 2 1 | 17 | | 0.197483 |
| 3 2 | 1 1 | 11 | | 0.664614 |
| 3 2 | 2 1 | 12 | | -0.197483 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.124587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035376
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 : -123.8535425751901187
Iter. 1: Coupled cluster CC3 energy : -123.8578342888703077
Iter. 2: Coupled cluster CC3 energy : -123.8578276735040760
Iter. 3: Coupled cluster CC3 energy : -123.8580332651885243
Iter. 4: Coupled cluster CC3 energy : -123.8580504000777296
Iter. 5: Coupled cluster CC3 energy : -123.8580478935357405
Iter. 6: Coupled cluster CC3 energy : -123.8580475992407486
Iter. 7: Coupled cluster CC3 energy : -123.8580476008809228
CC3 energy converged to within 0.10D-07 is -123.858047600881
Final 2-norm of the CC vector function: 3.22568557D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.5975479583
Total RSTAR energy: -123.8535425752
Total CC3 energy: -123.8580476009
+--------------------------------------------+
! 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= 0.606074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3565396037 9.7019361432
2 0.5588976146 15.2083777262
3 0.5739783610 15.6187457094
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.501507997150370
@@ 1 2 -123.299149986233530
@@ 1 3 -123.284069239879571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4337 %
Double Excitation Contribution : 4.5663 %
||T1||/||T2|| : 4.5716
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 | | 0.975018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.066451 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137710 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.061548 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.060015 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.060015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1517 %
Double Excitation Contribution : 4.8483 %
||T1||/||T2|| : 4.4301
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 | | 0.968524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.089431 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.058720 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.087397 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.068398 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.058720 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087397 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.068398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195091
Printed all double excitations greater than 0.044038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1452 %
Double Excitation Contribution : 86.8548 %
||T1||/||T2|| : 0.3890
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 | | -0.283011 |
| 2 2 | 1 1 | 56 | | 0.152852 |
| 3 3 | 1 1 | 61 | | -0.152852 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.513296 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.403853 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.513296 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.403853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.072513
Printed all double excitations greater than 0.186392
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= 0.573978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356590 9.703310
2 0.558926 15.209160
3 0.574301 15.627520
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= 0.574301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356590 9.703299
2 0.558926 15.209154
3 0.574298 15.627445
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.283749544040361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4389 %
Double Excitation Contribution : 4.5611 %
||T1||/||T2|| : 4.5743
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 | | 0.975044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.066367 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137641 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.061560 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059969 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1555 %
Double Excitation Contribution : 4.8445 %
||T1||/||T2|| : 4.4319
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 | | 0.968539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.089415 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.058683 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.087356 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.068386 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.058683 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087356 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.068386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.044020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1658 %
Double Excitation Contribution : 86.8342 %
||T1||/||T2|| : 0.3894
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 | | -0.283261 |
| 2 2 | 1 1 | 56 | | 0.152948 |
| 3 3 | 1 1 | 61 | | -0.152948 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.513117 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.403954 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.513117 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.403954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.072569
Printed all double excitations greater than 0.186370
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= 0.558926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356609 9.703825
2 0.558937 15.209446
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.299110737374804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4389 %
Double Excitation Contribution : 4.5611 %
||T1||/||T2|| : 4.5743
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 | | 0.975043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.066367 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137641 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.061560 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059969 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1555 %
Double Excitation Contribution : 4.8445 %
||T1||/||T2|| : 4.4319
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 | | 0.968539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.089415 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.058683 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.087356 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.068386 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.058683 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087356 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.068386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.044021
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356900 9.711750
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356900 9.711742
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.501147654575362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4751 %
Double Excitation Contribution : 4.5249 %
||T1||/||T2|| : 4.5935
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 | | 0.975225 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.065784 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137241 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.061537 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059630 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.195423
Printed all double excitations greater than 0.042544
--------------------------
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= 0.696656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3282144060 8.9311683037
2 0.4600230925 12.5178651147
3 0.6986042513 19.0099886921
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.529833194926937
@@ 1 2 -123.398024508410913
@@ 1 3 -123.159443349609219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0905 %
Double Excitation Contribution (+/-): 0.1202 % / 0.7893 %
||T1||/||T2|| : 10.4377
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 | | 0.988526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050370 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033957 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029687 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4799 %
Double Excitation Contribution (+/-): 0.0388 % / 0.4813 %
||T1||/||T2|| : 13.8298
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 | | 0.991413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.021358 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016753 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.034988 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.034988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2759 %
Double Excitation Contribution (+/-): 0.6037 % / 1.1204 %
||T1||/||T2|| : 7.5499
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 | | 0.651164 |
| 2 2 | 2 1 | 57 | | -0.227832 |
| 3 3 | 1 1 | 61 | | 0.651141 |
| 3 3 | 2 1 | 62 | | -0.227825 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.038003 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.031536 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.031534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026261
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= 0.698604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328212 8.931106
2 0.460023 12.517859
3 0.698608 19.010084
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.159439853287125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0905 %
Double Excitation Contribution (+/-): 0.1202 % / 0.7893 %
||T1||/||T2|| : 10.4377
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 | | 0.988526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050370 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033957 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029687 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4799 %
Double Excitation Contribution (+/-): 0.0388 % / 0.4813 %
||T1||/||T2|| : 13.8298
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 | | 0.991413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.021358 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016753 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.034988 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.034988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2759 %
Double Excitation Contribution (+/-): 0.6037 % / 1.1204 %
||T1||/||T2|| : 7.5499
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 | | 0.651164 |
| 2 2 | 2 1 | 57 | | -0.227833 |
| 3 3 | 1 1 | 61 | | 0.651141 |
| 3 3 | 2 1 | 62 | | -0.227825 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.038003 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.031536 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.031534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026261
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= 0.460023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328580 8.941108
2 0.460090 12.519699
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.397957105707263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0976 %
Double Excitation Contribution (+/-): 0.1192 % / 0.7832 %
||T1||/||T2|| : 10.4792
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 | | 0.988566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050219 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033920 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029514 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4834 %
Double Excitation Contribution (+/-): 0.0384 % / 0.4781 %
||T1||/||T2|| : 13.8773
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 | | 0.991425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.021233 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016741 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.034897 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.034897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014375
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328760 8.946014
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328760 8.946009
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 -123.529287796703301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1012 %
Double Excitation Contribution (+/-): 0.1187 % / 0.7800 %
||T1||/||T2|| : 10.5007
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 | | 0.988581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050140 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033907 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029424 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018961
*******************************************************************************
--------------------------
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= 0.751090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2989340007 8.1344079454
2 0.5536350825 15.0651769429
3 0.7098103233 19.3149214228
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.559113600218851
@@ 2 2 -123.304412518346979
@@ 2 3 -123.148237277608345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9202 %
Double Excitation Contribution : 5.0798 %
||T1||/||T2|| : 4.3227
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 | | 0.969357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082148 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126667 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048780 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084987 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.194854
Printed all double excitations greater than 0.045077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0744 %
Double Excitation Contribution : 8.9256 %
||T1||/||T2|| : 3.1943
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 | | 0.948937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.232897 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.061877 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.106554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.190866
Printed all double excitations greater than 0.059751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0722 %
Double Excitation Contribution : 94.9278 %
||T1||/||T2|| : 0.2312
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 | | 0.199231 |
| 2 1 | 1 5 | 21 | | 0.055197 |
| 2 1 | 3 5 | 23 | | 0.072215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.843412 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.453119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.045043
Printed all double excitations greater than 0.194862
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= 0.709810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298990 8.135923
2 0.553688 15.066605
3 0.710446 19.332209
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= 0.710446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298989 8.135902
2 0.553687 15.066585
3 0.710436 19.331948
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.147611564512673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9264 %
Double Excitation Contribution : 5.0736 %
||T1||/||T2|| : 4.3255
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 | | 0.969388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082003 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126614 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048768 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084976 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0838 %
Double Excitation Contribution : 8.9162 %
||T1||/||T2|| : 3.1962
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 | | 0.948986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.232753 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.061857 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.106533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.190876
Printed all double excitations greater than 0.059720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1072 %
Double Excitation Contribution : 94.8928 %
||T1||/||T2|| : 0.2320
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 | | 0.200010 |
| 2 1 | 1 5 | 21 | | 0.055236 |
| 2 1 | 3 5 | 23 | | 0.072288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.842868 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.453626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.045198
Printed all double excitations greater than 0.194826
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= 0.553687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299186 8.141258
2 0.553872 15.071615
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= 0.553872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299186 8.141252
2 0.553871 15.071609
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 -123.304176127171957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9495 %
Double Excitation Contribution : 5.0505 %
||T1||/||T2|| : 4.3359
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 | | 0.969509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081513 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126428 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048722 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084948 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1369 %
Double Excitation Contribution : 8.8631 %
||T1||/||T2|| : 3.2067
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 | | 0.949260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.231898 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.061806 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.106289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.190931
Printed all double excitations greater than 0.059542
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299468 8.148933
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299467 8.148925
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.558580101673925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9817 %
Double Excitation Contribution : 5.0183 %
||T1||/||T2|| : 4.3505
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 | | 0.969676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.080800 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126185 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048672 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084903 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194917
Printed all double excitations greater than 0.044803
*******************************************************************************
--------------------------
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= 0.735105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2098858947 5.7112857200
2 0.5067064553 13.7881840356
3 0.6944946619 18.8981610754
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.648161706216797
@@ 2 2 -123.351341145626364
@@ 2 3 -123.163552939028150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4737 %
Double Excitation Contribution (+/-): 0.0543 % / 0.4720 %
||T1||/||T2|| : 13.7485
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 | | 0.953769 |
| 2 1 | 2 5 | 22 | | -0.287222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020772 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036086 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021285 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2961 %
Double Excitation Contribution (+/-): 0.0776 % / 0.6263 %
||T1||/||T2|| : 11.8769
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 | | 0.279891 |
| 2 1 | 2 5 | 22 | | 0.955794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024213 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036347 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026828 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023844 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.027384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1681 %
Double Excitation Contribution (+/-): 0.3444 % / 83.4875 %
||T1||/||T2|| : 0.4392
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 | | 0.386203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.816426 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.373210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.080419
Printed all double excitations greater than 0.183120
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= 0.694495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209916 5.712096
2 0.506735 13.788965
3 0.695116 18.915079
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= 0.695116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209915 5.712084
2 0.506735 13.788954
3 0.695108 18.914855
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.162939438686905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4739 %
Double Excitation Contribution (+/-): 0.0543 % / 0.4718 %
||T1||/||T2|| : 13.7502
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 | | 0.953765 |
| 2 1 | 2 5 | 22 | | -0.287237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020744 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036085 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021286 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2963 %
Double Excitation Contribution (+/-): 0.0776 % / 0.6260 %
||T1||/||T2|| : 11.8789
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 | | 0.279875 |
| 2 1 | 2 5 | 22 | | 0.955799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024210 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036320 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026829 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023838 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.027383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3011 %
Double Excitation Contribution (+/-): 0.3436 % / 83.3553 %
||T1||/||T2|| : 0.4413
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 | | 0.387796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.815458 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.373498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.080749
Printed all double excitations greater than 0.182974
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= 0.506735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210088 5.716793
2 0.506918 13.793941
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= 0.506918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210088 5.716790
2 0.506918 13.793938
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 -123.351129700637571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4770 %
Double Excitation Contribution (+/-): 0.0540 % / 0.4690 %
||T1||/||T2|| : 13.7909
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 | | 0.953745 |
| 2 1 | 2 5 | 22 | | -0.287346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020618 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036011 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021276 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
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 : 13.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3016 %
Double Excitation Contribution (+/-): 0.0767 % / 0.6217 %
||T1||/||T2|| : 11.9239
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 | | 0.279902 |
| 2 1 | 2 5 | 22 | | 0.955816 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024138 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036204 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026798 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023829 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.027195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016714
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210312 5.722894
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210312 5.722891
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 -123.647735222655101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4806 %
Double Excitation Contribution (+/-): 0.0537 % / 0.4657 %
||T1||/||T2|| : 13.8392
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 | | 0.953735 |
| 2 1 | 2 5 | 22 | | -0.287431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020452 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.035923 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021264 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014414
*******************************************************************************
--------------------------
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= 0.751090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2989340007 8.1344079454
2 0.5536350825 15.0651769429
3 0.7098103233 19.3149214228
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.559113600218851
@@ 3 2 -123.304412518347007
@@ 3 3 -123.148237277608359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9202 %
Double Excitation Contribution : 5.0798 %
||T1||/||T2|| : 4.3227
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 | | 0.969357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082148 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126667 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.048780 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084987 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.194854
Printed all double excitations greater than 0.045077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0744 %
Double Excitation Contribution : 8.9256 %
||T1||/||T2|| : 3.1943
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 | | 0.948937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.232897 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.061877 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.106554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.190866
Printed all double excitations greater than 0.059751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0722 %
Double Excitation Contribution : 94.9278 %
||T1||/||T2|| : 0.2312
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 | | 0.199231 |
| 3 1 | 1 5 | 21 | | 0.055197 |
| 3 1 | 3 5 | 23 | | 0.072215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.843412 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.453119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.045043
Printed all double excitations greater than 0.194862
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= 0.709810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298990 8.135923
2 0.553688 15.066605
3 0.710446 19.332209
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= 0.710446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298989 8.135902
2 0.553687 15.066585
3 0.710436 19.331948
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.147611564512687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9264 %
Double Excitation Contribution : 5.0736 %
||T1||/||T2|| : 4.3255
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 | | 0.969388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082003 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126614 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.048768 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084976 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0838 %
Double Excitation Contribution : 8.9162 %
||T1||/||T2|| : 3.1962
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 | | 0.948986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.232753 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.061857 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.106533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.190876
Printed all double excitations greater than 0.059720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1072 %
Double Excitation Contribution : 94.8928 %
||T1||/||T2|| : 0.2320
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 | | 0.200010 |
| 3 1 | 1 5 | 21 | | 0.055236 |
| 3 1 | 3 5 | 23 | | 0.072288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.842868 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.453626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.045198
Printed all double excitations greater than 0.194826
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= 0.553687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299186 8.141258
2 0.553872 15.071615
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= 0.553872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299186 8.141252
2 0.553871 15.071609
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 -123.304176127171985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9495 %
Double Excitation Contribution : 5.0505 %
||T1||/||T2|| : 4.3359
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 | | 0.969509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081513 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126428 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.048722 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084948 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1369 %
Double Excitation Contribution : 8.8631 %
||T1||/||T2|| : 3.2067
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 | | 0.949260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.231898 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.061806 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.106289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.190931
Printed all double excitations greater than 0.059542
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299468 8.148933
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299467 8.148925
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.558580101673925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9817 %
Double Excitation Contribution : 5.0183 %
||T1||/||T2|| : 4.3505
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 | | 0.969676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.080800 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126185 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.048672 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084903 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194917
Printed all double excitations greater than 0.044803
*******************************************************************************
--------------------------
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= 0.735105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2098858947 5.7112857200
2 0.5067064553 13.7881840356
3 0.6944946619 18.8981610754
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.648161706216797
@@ 3 2 -123.351341145626392
@@ 3 3 -123.163552939028165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4737 %
Double Excitation Contribution (+/-): 0.0543 % / 0.4720 %
||T1||/||T2|| : 13.7485
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 | | 0.953769 |
| 3 1 | 2 5 | 22 | | -0.287222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020772 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036086 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021285 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2961 %
Double Excitation Contribution (+/-): 0.0776 % / 0.6263 %
||T1||/||T2|| : 11.8769
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 | | 0.279891 |
| 3 1 | 2 5 | 22 | | 0.955794 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024213 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036347 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026828 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023844 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.027384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1681 %
Double Excitation Contribution (+/-): 0.3444 % / 83.4875 %
||T1||/||T2|| : 0.4392
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 | | 0.386203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.816426 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.373210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.080419
Printed all double excitations greater than 0.183120
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= 0.694495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209916 5.712096
2 0.506735 13.788965
3 0.695116 18.915079
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= 0.695116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209915 5.712084
2 0.506735 13.788954
3 0.695108 18.914855
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.162939438686905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4739 %
Double Excitation Contribution (+/-): 0.0543 % / 0.4718 %
||T1||/||T2|| : 13.7502
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 | | 0.953765 |
| 3 1 | 2 5 | 22 | | -0.287237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020744 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036085 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021286 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2963 %
Double Excitation Contribution (+/-): 0.0776 % / 0.6260 %
||T1||/||T2|| : 11.8789
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 | | 0.279875 |
| 3 1 | 2 5 | 22 | | 0.955799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024210 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036320 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026829 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023838 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.027383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3011 %
Double Excitation Contribution (+/-): 0.3436 % / 83.3553 %
||T1||/||T2|| : 0.4413
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 | | 0.387796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.815458 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.373498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.080749
Printed all double excitations greater than 0.182974
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= 0.506735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210088 5.716793
2 0.506918 13.793941
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= 0.506918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210088 5.716790
2 0.506918 13.793938
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 -123.351129700637586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4770 %
Double Excitation Contribution (+/-): 0.0540 % / 0.4690 %
||T1||/||T2|| : 13.7909
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 | | 0.953745 |
| 3 1 | 2 5 | 22 | | -0.287346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020618 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036011 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021276 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
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 : 13.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3016 %
Double Excitation Contribution (+/-): 0.0767 % / 0.6217 %
||T1||/||T2|| : 11.9239
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 | | 0.279902 |
| 3 1 | 2 5 | 22 | | 0.955816 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024138 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036204 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026798 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023829 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.027195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016714
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210312 5.722894
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210312 5.722891
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 -123.647735222655101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4806 %
Double Excitation Contribution (+/-): 0.0537 % / 0.4657 %
||T1||/||T2|| : 13.8392
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 | | 0.953735 |
| 3 1 | 2 5 | 22 | | -0.287431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020452 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.035923 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021264 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014414
*******************************************************************************
--------------------------
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= 0.755274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5723639140 15.5748143707
2 0.7416101379 20.1802383970
3 0.7548867818 20.5415142542
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.285683686922098
@@ 4 2 -123.116437462957037
@@ 4 3 -123.103160819095990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4989 %
Double Excitation Contribution : 91.5011 %
||T1||/||T2|| : 0.3048
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 | | -0.122909 |
| 3 2 | 1 1 | 11 | | -0.122909 |
| 4 1 | 1 5 | 9 | | -0.227548 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.831387 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.326059 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.326059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.058306
Printed all double excitations greater than 0.191312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5669 %
Double Excitation Contribution : 10.4331 %
||T1||/||T2|| : 2.9300
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 | | 0.643241 |
| 3 2 | 1 1 | 11 | | -0.643241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.160846 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.160846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.189280
Printed all double excitations greater than 0.064601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9874 %
Double Excitation Contribution : 9.0126 %
||T1||/||T2|| : 3.1774
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 | | 0.644878 |
| 3 2 | 1 1 | 11 | | 0.644878 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.180397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.190775
Printed all double excitations greater than 0.060042
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= 0.754887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572368 15.574935
2 0.741610 20.180241
3 0.754887 20.541512
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 -123.103160890519476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4990 %
Double Excitation Contribution : 91.5010 %
||T1||/||T2|| : 0.3048
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 | | -0.122911 |
| 3 2 | 1 1 | 11 | | -0.122911 |
| 4 1 | 1 5 | 9 | | -0.227548 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.831387 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.326058 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.326058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.058306
Printed all double excitations greater than 0.191312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5669 %
Double Excitation Contribution : 10.4331 %
||T1||/||T2|| : 2.9300
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 | | 0.643241 |
| 3 2 | 1 1 | 11 | | -0.643241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.160846 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.160846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.189280
Printed all double excitations greater than 0.064601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9873 %
Double Excitation Contribution : 9.0127 %
||T1||/||T2|| : 3.1773
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 | | 0.644877 |
| 3 2 | 1 1 | 11 | | 0.644877 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.180400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.190775
Printed all double excitations greater than 0.060042
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= 0.741610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572520 15.579057
2 0.741622 20.180549
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 -123.116426050072874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5042 %
Double Excitation Contribution : 91.4958 %
||T1||/||T2|| : 0.3049
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 | | -0.122944 |
| 3 2 | 1 1 | 11 | | -0.122944 |
| 4 1 | 1 5 | 9 | | -0.227624 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.831334 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.326087 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.326087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.058324
Printed all double excitations greater than 0.191307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5732 %
Double Excitation Contribution : 10.4268 %
||T1||/||T2|| : 2.9310
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 | | 0.643270 |
| 3 2 | 1 1 | 11 | | -0.643270 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.160822 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.160822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.189286
Printed all double excitations greater than 0.064581
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.572520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574322 15.628101
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574304 15.627612
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.283743407737163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6194 %
Double Excitation Contribution : 91.3806 %
||T1||/||T2|| : 0.3071
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 | | -0.123737 |
| 3 2 | 1 1 | 11 | | -0.123737 |
| 4 1 | 1 5 | 9 | | -0.229214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.830081 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.326791 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.326791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.058718
Printed all double excitations greater than 0.191186
*******************************************************************************
--------------------------
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= 0.752083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5604947563 15.2518381603
2 0.7207307430 19.6120811608
3 0.7513879433 20.4463060149
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.297552844619744
@@ 4 2 -123.137316857841213
@@ 4 3 -123.106659657617286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7633 %
Double Excitation Contribution (+/-): 0.4679 % / 87.7688 %
||T1||/||T2|| : 0.3651
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 | | 0.232665 |
| 3 2 | 1 1 | 11 | | -0.232665 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.820884 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.308979 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.308979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.068595
Printed all double excitations greater than 0.187869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.3974 % / 1.6637 %
||T1||/||T2|| : 6.8932
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 | | 0.654095 |
| 2 3 | 2 1 | 17 | | -0.207139 |
| 3 2 | 1 1 | 11 | | 0.654095 |
| 3 2 | 2 1 | 12 | | -0.207139 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.047634 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.047634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0712 %
Double Excitation Contribution (+/-): 0.3960 % / 2.5328 %
||T1||/||T2|| : 5.7571
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 | | -0.664261 |
| 2 3 | 2 1 | 17 | | 0.200738 |
| 3 2 | 1 1 | 11 | | 0.664261 |
| 3 2 | 2 1 | 12 | | -0.200738 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.103513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034227
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= 0.751388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560503 15.252067
2 0.720730 19.612049
3 0.751387 20.446275
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.106660783701727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7641 %
Double Excitation Contribution (+/-): 0.4679 % / 87.7680 %
||T1||/||T2|| : 0.3651
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 | | 0.232674 |
| 3 2 | 1 1 | 11 | | -0.232674 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.820880 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.308978 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.308978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.068598
Printed all double excitations greater than 0.187868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.3974 % / 1.6637 %
||T1||/||T2|| : 6.8932
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 | | 0.654095 |
| 2 3 | 2 1 | 17 | | -0.207139 |
| 3 2 | 1 1 | 11 | | 0.654095 |
| 3 2 | 2 1 | 12 | | -0.207139 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.047634 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.047634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0711 %
Double Excitation Contribution (+/-): 0.3960 % / 2.5329 %
||T1||/||T2|| : 5.7570
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 | | -0.664261 |
| 2 3 | 2 1 | 17 | | 0.200738 |
| 3 2 | 1 1 | 11 | | 0.664261 |
| 3 2 | 2 1 | 12 | | -0.200738 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.103517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034228
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= 0.720730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560862 15.261843
2 0.720735 19.612206
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.137312275897699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7830 %
Double Excitation Contribution (+/-): 0.4668 % / 87.7502 %
||T1||/||T2|| : 0.3655
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 | | 0.232860 |
| 3 2 | 1 1 | 11 | | -0.232860 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.820683 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.309099 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.309099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.068653
Printed all double excitations greater than 0.187848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9424 %
Double Excitation Contribution (+/-): 0.3965 % / 1.6610 %
||T1||/||T2|| : 6.8993
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 | | 0.654120 |
| 2 3 | 2 1 | 17 | | -0.207127 |
| 3 2 | 1 1 | 11 | | 0.654120 |
| 3 2 | 2 1 | 12 | | -0.207127 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.047616 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.047616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197932
Printed all double excitations greater than 0.028689
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562666 15.310909
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562648 15.310438
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.295399344983679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9474 %
Double Excitation Contribution (+/-): 0.4617 % / 87.5909 %
||T1||/||T2|| : 0.3684
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 | | 0.234456 |
| 3 2 | 1 1 | 11 | | -0.234456 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.819322 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.309622 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.309622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.069130
Printed all double excitations greater than 0.187673
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.5975479583
Total MP2 energy: -123.8399780054
Total CC2 energy: -123.8416734309
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3597491 | 9.78927 | 78955.811 | 97.79 |
| ^1A1 | 2 | 0.5668494 | 15.42476 | 124409.057 | 98.38 |
| ^1A1 | 3 | 0.7448016 | 20.26708 | 163465.048 | 96.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3289955 | 8.95242 | 72206.172 | 99.55 |
| ^3A1 | 2 | 0.4550474 | 12.38247 | 99871.370 | 99.83 |
| ^3A1 | 3 | 0.6991811 | 19.02569 | 153452.521 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3033312 | 8.25406 | 66573.498 | 97.64 |
| ^1B1 | 2 | 0.5645184 | 15.36133 | 123897.474 | 97.80 |
| ^1B1 | 3 | 0.7639318 | 20.78764 | 167663.651 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2061983 | 5.61094 | 45255.301 | 99.73 |
| ^3B1 | 2 | 0.5055825 | 13.75760 | 110962.542 | 99.76 |
| ^3B1 | 3 | 0.7470996 | 20.32961 | 163969.404 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3033312 | 8.25406 | 66573.498 | 97.64 |
| ^1B2 | 2 | 0.5645184 | 15.36133 | 123897.474 | 97.80 |
| ^1B2 | 3 | 0.7639318 | 20.78764 | 167663.651 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2061983 | 5.61094 | 45255.301 | 99.73 |
| ^3B2 | 2 | 0.5055825 | 13.75760 | 110962.542 | 99.76 |
| ^3B2 | 3 | 0.7470996 | 20.32961 | 163969.404 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7436292 | 20.23518 | 163207.740 | 96.57 |
| ^1A2 | 2 | 0.7448026 | 20.26711 | 163465.283 | 95.71 |
| ^1A2 | 3 | 0.8787489 | 23.91197 | 192863.092 | 88.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7207316 | 19.61210 | 158182.299 | 98.96 |
| ^3A2 | 2 | 0.7415619 | 20.17893 | 162754.029 | 98.66 |
| ^3A2 | 3 | 0.8477051 | 23.06723 | 186049.762 | 99.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.4819242814
2 ^1A1 -123.2748240539
3 ^1A1 -123.0968718639
1 ^3A1 -123.5126779013
2 ^3A1 -123.3866259830
3 ^3A1 -123.1424922944
1 ^1B1 -123.5383422518
2 ^1B1 -123.2771549985
3 ^1B1 -123.0777416200
1 ^3B1 -123.6354751044
2 ^3B1 -123.3360908832
3 ^3B1 -123.0945738475
1 ^1B2 -123.5383422518
2 ^1B2 -123.2771549985
3 ^1B2 -123.0777416200
1 ^3B2 -123.6354751044
2 ^3B2 -123.3360908832
3 ^3B2 -123.0945738475
1 ^1A2 -123.0980442439
2 ^1A2 -123.0968707923
3 ^1A2 -122.9629245159
1 ^3A2 -123.1209418399
2 ^3A2 -123.1001115030
3 ^3A2 -122.9939683329
Total SCF energy: -123.5975479583
Total RSTAR energy: -123.8416734309
Total CCSD energy: -123.8535425752
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3590278 | 9.76964 | 78797.486 | 95.96 |
| ^1A1 | 2 | 0.5606700 | 15.25661 | 123052.841 | 95.63 |
| ^1A1 | 3 | 0.6060736 | 16.49210 | 133017.781 | 17.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3308193 | 9.00205 | 72606.434 | 99.19 |
| ^3A1 | 2 | 0.4598221 | 12.51240 | 100919.284 | 99.54 |
| ^3A1 | 3 | 0.6966556 | 18.95696 | 152898.238 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3009333 | 8.18881 | 66047.233 | 95.37 |
| ^1B1 | 2 | 0.5558521 | 15.12551 | 121995.443 | 92.10 |
| ^1B1 | 3 | 0.7510902 | 20.43820 | 164845.249 | 10.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2107433 | 5.73462 | 46252.806 | 99.52 |
| ^3B1 | 2 | 0.5081175 | 13.82658 | 111518.902 | 99.38 |
| ^3B1 | 3 | 0.7351046 | 20.00321 | 161336.808 | 36.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3009333 | 8.18881 | 66047.233 | 95.37 |
| ^1B2 | 2 | 0.5558521 | 15.12551 | 121995.443 | 92.10 |
| ^1B2 | 3 | 0.7510902 | 20.43820 | 164845.249 | 10.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2107433 | 5.73462 | 46252.806 | 99.52 |
| ^3B2 | 2 | 0.5081175 | 13.82658 | 111518.902 | 99.38 |
| ^3B2 | 3 | 0.7351046 | 20.00321 | 161336.808 | 36.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6060733 | 16.49209 | 133017.705 | 11.59 |
| ^1A2 | 2 | 0.7417026 | 20.18276 | 162784.910 | 93.01 |
| ^1A2 | 3 | 0.7552745 | 20.55206 | 165763.582 | 90.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5967096 | 16.23729 | 130962.614 | 17.61 |
| ^3A2 | 2 | 0.7195178 | 19.57908 | 157915.906 | 98.45 |
| ^3A2 | 3 | 0.7520833 | 20.46523 | 165063.195 | 96.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.4945148079
2 ^1A1 -123.2928725738
3 ^1A1 -123.2474689636
1 ^3A1 -123.5227233173
2 ^3A1 -123.3937204797
3 ^3A1 -123.1568869361
1 ^1B1 -123.5526092365
2 ^1B1 -123.2976904334
3 ^1B1 -123.1024523472
1 ^3B1 -123.6427992810
2 ^3B1 -123.3454250649
3 ^3B1 -123.1184379815
1 ^1B2 -123.5526092365
2 ^1B2 -123.2976904334
3 ^1B2 -123.1024523472
1 ^3B2 -123.6427992810
2 ^3B2 -123.3454250649
3 ^3B2 -123.1184379815
1 ^1A2 -123.2474693090
2 ^1A2 -123.1118399458
3 ^1A2 -123.0982681157
1 ^3A2 -123.2568329932
2 ^3A2 -123.1340247578
3 ^3A2 -123.1014593138
Total SCF energy: -123.5975479583
Total RSTAR energy: -123.8535425752
Total CC3 energy: -123.8580476009
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3568999 | 9.71174 | 78330.483 | 95.48 |
| ^1A1 | 2 | 0.5589369 | 15.20945 | 122672.461 | 95.16 |
| ^1A1 | 3 | 0.5742981 | 15.62745 | 126043.853 | 13.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3287598 | 8.94601 | 72154.436 | 99.10 |
| ^3A1 | 2 | 0.4600905 | 12.51970 | 100978.191 | 99.48 |
| ^3A1 | 3 | 0.6986077 | 19.01008 | 153326.676 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2994675 | 8.14893 | 65725.518 | 94.98 |
| ^1B1 | 2 | 0.5538715 | 15.07161 | 121560.736 | 91.14 |
| ^1B1 | 3 | 0.7104360 | 19.33195 | 155922.686 | 5.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2103124 | 5.72289 | 46158.231 | 99.48 |
| ^3B1 | 2 | 0.5069179 | 13.79394 | 111255.618 | 99.30 |
| ^3B1 | 3 | 0.6951082 | 18.91486 | 152558.606 | 16.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2994675 | 8.14893 | 65725.518 | 94.98 |
| ^1B2 | 2 | 0.5538715 | 15.07161 | 121560.736 | 91.14 |
| ^1B2 | 3 | 0.7104360 | 19.33195 | 155922.686 | 5.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2103124 | 5.72289 | 46158.231 | 99.48 |
| ^3B2 | 2 | 0.5069179 | 13.79394 | 111255.618 | 99.30 |
| ^3B2 | 3 | 0.6951082 | 18.91486 | 152558.606 | 16.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5743042 | 15.62761 | 126045.200 | 8.62 |
| ^1A2 | 2 | 0.7416216 | 20.18055 | 162767.115 | 89.57 |
| ^1A2 | 3 | 0.7548867 | 20.54151 | 165678.481 | 90.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5626483 | 15.31044 | 123487.017 | 11.95 |
| ^3A2 | 2 | 0.7207353 | 19.61221 | 158183.118 | 97.94 |
| ^3A2 | 3 | 0.7513868 | 20.44628 | 164910.343 | 97.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.5011476546
2 ^1A1 -123.2991107374
3 ^1A1 -123.2837495440
1 ^3A1 -123.5292877967
2 ^3A1 -123.3979571057
3 ^3A1 -123.1594398533
1 ^1B1 -123.5585801017
2 ^1B1 -123.3041761272
3 ^1B1 -123.1476115645
1 ^3B1 -123.6477352227
2 ^3B1 -123.3511297006
3 ^3B1 -123.1629394387
1 ^1B2 -123.5585801017
2 ^1B2 -123.3041761272
3 ^1B2 -123.1476115645
1 ^3B2 -123.6477352227
2 ^3B2 -123.3511297006
3 ^3B2 -123.1629394387
1 ^1A2 -123.2837434077
2 ^1A2 -123.1164260501
3 ^1A2 -123.1031608905
1 ^3A2 -123.2953993450
2 ^3A2 -123.1373122759
3 ^3A2 -123.1066607837
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1239.095 164.058
Date and time (Linux) : Wed Oct 9 15:33:05 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 20 minutes 39 seconds
Total wall time used in DALTON: 2 minutes 44 seconds
Date and time (Linux) : Wed Oct 9 15:33:05 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink