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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:37:08 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*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: 0.04 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 15:37:08 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
-Implicit frozen core calculation
-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 : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.597547958345
@ Nuclear repulsion: 28.125000000000
@ Electronic energy: -151.722547958345
@ Final gradient norm: 0.000000333065
Date and time (Linux) : Wed Oct 9 15:37:08 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 : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:37:08 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4550
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6709
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -123.8310913411640826
Iter. 1: Coupled cluster CC2 energy : -123.8309837159466582
Iter. 2: Coupled cluster CC2 energy : -123.8325197768216981
Iter. 3: Coupled cluster CC2 energy : -123.8327731890329488
Iter. 4: Coupled cluster CC2 energy : -123.8327524023224129
Iter. 5: Coupled cluster CC2 energy : -123.8327508020864087
Iter. 6: Coupled cluster CC2 energy : -123.8327514270586960
Iter. 7: Coupled cluster CC2 energy : -123.8327513934665660
Iter. 8: Coupled cluster CC2 energy : -123.8327513612683504
Iter. 9: Coupled cluster CC2 energy : -123.8327513618079365
CC2 energy converged to within 0.10D-07 is -123.832751361808
Final 2-norm of the CC vector function: 2.06613293D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.5975479583
Total MP2 energy: -123.8310913412
Total CC2 energy: -123.8327513618
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3598691638 9.7925380810
2 0.5669826269 15.4283821011
3 0.7450056129 20.2726339722
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.472882198026213
@@ 1 2 -123.265768734901741
@@ 1 3 -123.087745748869736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7891 %
Double Excitation Contribution : 2.2109 %
||T1||/||T2|| : 6.6506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.986867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.050510 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.094438 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.031778 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.041687 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.041687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3858 %
Double Excitation Contribution : 1.6142 %
||T1||/||T2|| : 7.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.984967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.053825 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.034471 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.047418 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.028861 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.034483 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.047421 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.028861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6058 %
Double Excitation Contribution : 3.3942 %
||T1||/||T2|| : 5.3350
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 | 34 | | -0.671548 |
| 3 3 | 1 1 | 39 | | 0.671539 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.052169 |
| 3 2 3 2 | 4 1 1 1 | 42 34 | 895 | -0.041129 |
| 3 2 3 2 | 1 4 1 1 | 39 37 | 778 | 0.041125 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.052169 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.038376 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.038373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196577
Printed all double excitations greater than 0.036847
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3290637692 8.9542806526
2 0.4549127018 12.3788043114
3 0.6993921123 19.0314274802
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.503687592631806
@@ 1 2 -123.377838659980171
@@ 1 3 -123.133359249544469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5521 %
Double Excitation Contribution (+/-): 0.0920 % / 0.3559 %
||T1||/||T2|| : 14.9091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032965 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.022333 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.019910 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.019910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199552
Printed all double excitations greater than 0.013385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8303 %
Double Excitation Contribution (+/-): 0.0287 % / 0.1410 %
||T1||/||T2|| : 24.2545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992821 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.010651 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.010436 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.014548 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.014551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199830
Printed all double excitations greater than 0.008239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0288 %
Double Excitation Contribution (+/-): 0.4242 % / 0.5470 %
||T1||/||T2|| : 10.0980
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 | 34 | | 0.656686 |
| 2 2 | 2 1 | 35 | | -0.219794 |
| 3 3 | 1 1 | 39 | | 0.656512 |
| 3 3 | 2 1 | 40 | | -0.219762 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 4 1 1 1 | 37 34 | (-) 700 | 0.021899 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.035701 |
| 3 3 3 3 | 4 1 1 1 | 42 39 | (-) 900 | 0.021891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019709
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.481
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036081319 8.2615975272
2 0.5652147323 15.3802752423
3 0.7647227651 20.8091649748
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.529143229878116
@@ 2 2 -123.267536629486131
@@ 2 3 -123.068028596724361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6411 %
Double Excitation Contribution : 2.3589 %
||T1||/||T2|| : 6.4337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.982963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.053471 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.081537 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.036511 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.053155 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.033745 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.036511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197627
Printed all double excitations greater than 0.030718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8034 %
Double Excitation Contribution : 2.1966 %
||T1||/||T2|| : 6.6728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.982297 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.101234 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.033226 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.029850 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | 499 | -0.031211 |
| 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.029850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6247 %
Double Excitation Contribution : 4.3753 %
||T1||/||T2|| : 4.6750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.948787 |
| 2 1 | 2 2 | 7 | | 0.217154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.073015 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.044799 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.056961 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.084036 |
| 1 1 2 1 | 11 9 1 1 | 26 9 | 250 | -0.047318 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.057685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041835
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
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 0.2063310410 5.6145532299
2 0.5058277058 13.7642720463
3 0.7478425933 20.3498321335
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.626420320853441
@@ 2 2 -123.326923656017229
@@ 2 3 -123.084908768556659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7345 %
Double Excitation Contribution (+/-): 0.0472 % / 0.2182 %
||T1||/||T2|| : 19.3827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.953562 |
| 2 1 | 2 3 | 12 | | -0.292166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.011035 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022725 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.011729 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.011806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199734
Printed all double excitations greater than 0.010305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7589 %
Double Excitation Contribution (+/-): 0.0461 % / 0.1950 %
||T1||/||T2|| : 20.3393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.287021 |
| 2 1 | 2 3 | 12 | | 0.955931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.012565 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.010519 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.014680 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.015111 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.014642 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.012676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199759
Printed all double excitations greater than 0.009821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4846 %
Double Excitation Contribution (+/-): 0.5087 % / 1.0066 %
||T1||/||T2|| : 8.0617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.945683 |
| 2 1 | 2 2 | 7 | | 0.271406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.030853 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.035699 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.026164 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | 0.027878 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.032737 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | -0.030449 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | (-) 252 | 0.027941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024620
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.481
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036081319 8.2615975272
2 0.5652147323 15.3802752423
3 0.7647227651 20.8091649748
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.529143229878116
@@ 3 2 -123.267536629486145
@@ 3 3 -123.068028596724361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6411 %
Double Excitation Contribution : 2.3589 %
||T1||/||T2|| : 6.4337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.982963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.053471 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.081537 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.036511 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.053155 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.033745 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.036511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197627
Printed all double excitations greater than 0.030718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8034 %
Double Excitation Contribution : 2.1966 %
||T1||/||T2|| : 6.6728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.982297 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.101234 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.033226 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.029850 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | 499 | -0.031211 |
| 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.029850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6247 %
Double Excitation Contribution : 4.3753 %
||T1||/||T2|| : 4.6750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.948787 |
| 3 1 | 2 2 | 7 | | 0.217154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.084036 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.047318 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.057685 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.073015 |
| 1 1 3 1 | 9 9 1 1 | 26 9 | 250 | -0.044799 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.056961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041835
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
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 0.2063310410 5.6145532299
2 0.5058277058 13.7642720463
3 0.7478425933 20.3498321335
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.626420320853455
@@ 3 2 -123.326923656017243
@@ 3 3 -123.084908768556673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7345 %
Double Excitation Contribution (+/-): 0.0472 % / 0.2182 %
||T1||/||T2|| : 19.3827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.953562 |
| 3 1 | 2 3 | 12 | | -0.292166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.011035 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022725 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.011729 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.011806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199734
Printed all double excitations greater than 0.010305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7589 %
Double Excitation Contribution (+/-): 0.0461 % / 0.1950 %
||T1||/||T2|| : 20.3393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.287021 |
| 3 1 | 2 3 | 12 | | 0.955931 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.012565 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.010519 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.014680 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.015111 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.014642 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.012676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199759
Printed all double excitations greater than 0.009821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4846 %
Double Excitation Contribution (+/-): 0.5087 % / 1.0066 %
||T1||/||T2|| : 8.0617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.945683 |
| 3 1 | 2 2 | 7 | | 0.271406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032737 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.030449 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | 0.027941 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.035699 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | (-) 252 | 0.027878 |
| 4 2 1 1 | 1 2 1 3 | 1 12 | (+) 1381 | 0.026164 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.030853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024620
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7438110334 20.2401278095
2 0.7450074201 20.2726831481
3 0.8788663116 23.9151688754
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.088940328405329
@@ 4 2 -123.087743941690078
@@ 4 3 -122.953885050162825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5691 %
Double Excitation Contribution : 3.4309 %
||T1||/||T2|| : 5.3054
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 | 12 | | -0.669156 |
| 3 2 | 1 1 | 7 | | 0.669156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.047246 |
| 4 1 1 1 | 1 11 2 3 | 3 33 | 1299 | -0.039044 |
| 3 1 2 1 | 1 8 1 2 | 7 19 | 1079 | 0.039044 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.047246 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.047246 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.047246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7096 %
Double Excitation Contribution : 4.2904 %
||T1||/||T2|| : 4.7231
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 | 12 | | 0.668416 |
| 3 2 | 1 1 | 7 | | 0.668416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.076390 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.054624 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.049230 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.049230 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.054624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0036 %
Double Excitation Contribution : 11.9964 %
||T1||/||T2|| : 2.7085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.935158 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.312730 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.071792 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.071792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.187620
Printed all double excitations greater than 0.069272
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7209060506 19.6168515222
2 0.7417977214 20.1853428031
3 0.8478557514 23.0713286052
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.111845311208342
@@ 4 2 -123.090953640407207
@@ 4 3 -122.984895610437036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9617 %
Double Excitation Contribution (+/-): 0.2966 % / 0.7417 %
||T1||/||T2|| : 9.7628
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 | 12 | | 0.658580 |
| 2 3 | 2 1 | 13 | | -0.200680 |
| 3 2 | 1 1 | 7 | | 0.658580 |
| 3 2 | 2 1 | 8 | | -0.200680 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.021850 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.021850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6594 %
Double Excitation Contribution (+/-): 0.3330 % / 1.0076 %
||T1||/||T2|| : 8.5786
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 | 12 | | 0.676000 |
| 3 2 | 1 1 | 7 | | -0.676000 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.034188 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.026558 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.026558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7589 %
Double Excitation Contribution (+/-): 0.0363 % / 0.2048 %
||T1||/||T2|| : 20.3402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.982085 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | 0.013917 |
| 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | -0.013917 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.013715 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.015698 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.014452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199759
Printed all double excitations greater than 0.009821
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -123.8327513618079365
Iter. 1: Coupled cluster CCSD energy : -123.8397981111416044
Iter. 2: Coupled cluster CCSD energy : -123.8451992562565067
Iter. 3: Coupled cluster CCSD energy : -123.8450442900945774
Iter. 4: Coupled cluster CCSD energy : -123.8450361310875252
Iter. 5: Coupled cluster CCSD energy : -123.8450340615435863
Iter. 6: Coupled cluster CCSD energy : -123.8450276963369987
Iter. 7: Coupled cluster CCSD energy : -123.8450277446068668
Iter. 8: Coupled cluster CCSD energy : -123.8450277759719569
Iter. 9: Coupled cluster CCSD energy : -123.8450277762951117
CCSD energy converged to within 0.10D-07 is -123.845027776295
Final 2-norm of the CC vector function: 8.48879373D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.5975479583
Total RSTAR energy: -123.8327513618
Total CCSD energy: -123.8450277763
+--------------------------------------------+
! 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: 1937
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 0.3591308656 9.7724479661
2 0.5607304668 15.2582521701
3 0.6054300438 16.4745895347
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.485896910672821
@@ 1 2 -123.284297309502278
@@ 1 3 -123.239597732474181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9384 %
Double Excitation Contribution : 4.0616 %
||T1||/||T2|| : 4.8601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.977481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.059028 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.132474 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061310 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.054637 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.054637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.195896
Printed all double excitations greater than 0.040307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5952 %
Double Excitation Contribution : 4.4048 %
||T1||/||T2|| : 4.6586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.970343 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.089079 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.051402 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.083981 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.065915 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.051402 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.083981 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.065915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1893 %
Double Excitation Contribution : 82.8107 %
||T1||/||T2|| : 0.4556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | -0.312631 |
| 2 2 | 1 1 | 34 | | 0.184171 |
| 3 3 | 1 1 | 39 | | -0.184171 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.494208 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.401709 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.494208 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.401709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.082920
Printed all double excitations greater than 0.182001
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.3309216032 9.0048348869
2 0.4597594039 12.5106897827
3 0.6967707181 18.9600957162
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.514106173136142
@@ 1 2 -123.385268372431128
@@ 1 3 -123.148257058205701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1894 %
Double Excitation Contribution (+/-): 0.1048 % / 0.7058 %
||T1||/||T2|| : 11.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048751 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033447 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.027074 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.027074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5364 %
Double Excitation Contribution (+/-): 0.0338 % / 0.4298 %
||T1||/||T2|| : 14.6534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.991525 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019750 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016623 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.033206 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.033206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6425 %
Double Excitation Contribution (+/-): 0.4527 % / 0.9048 %
||T1||/||T2|| : 8.5243
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 | 34 | | 0.652877 |
| 2 2 | 2 1 | 35 | | -0.226811 |
| 3 3 | 1 1 | 39 | | 0.652777 |
| 3 3 | 2 1 | 40 | | -0.226779 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.030986 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.027084 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.027078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023303
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3011635954 8.1950783050
2 0.5564489508 15.1417461932
3 0.7504323414 20.4203027667
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.543864180875715
@@ 2 2 -123.288578825504445
@@ 2 3 -123.094595434848998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3457 %
Double Excitation Contribution : 4.6543 %
||T1||/||T2|| : 4.5261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.971536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.073489 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.123216 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048092 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.084052 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195290
Printed all double excitations greater than 0.043148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0353 %
Double Excitation Contribution : 7.9647 %
||T1||/||T2|| : 3.3993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.953769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.217367 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.059543 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.101504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191870
Printed all double excitations greater than 0.056443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7031 %
Double Excitation Contribution : 89.2969 %
||T1||/||T2|| : 0.3462
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 | 16 | | 0.305996 |
| 2 1 | 3 3 | 13 | | 0.075484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.798236 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.466335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.065431
Printed all double excitations greater than 0.188994
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2109471897 5.7401650260
2 0.5084229068 13.8348910573
3 0.7344702468 19.9859520761
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.634080586629224
@@ 2 2 -123.336604869524265
@@ 2 3 -123.110557529509634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5218 %
Double Excitation Contribution (+/-): 0.0490 % / 0.4292 %
||T1||/||T2|| : 14.4263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.953586 |
| 2 1 | 2 3 | 12 | | -0.288480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018444 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.035258 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020916 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.015711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3783 %
Double Excitation Contribution (+/-): 0.0648 % / 0.5569 %
||T1||/||T2|| : 12.6428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.279875 |
| 2 1 | 2 3 | 12 | | 0.956168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023245 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.016921 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024548 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.033503 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.026750 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.023527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9253 %
Double Excitation Contribution (+/-): 0.3038 % / 63.7710 %
||T1||/||T2|| : 0.7488
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 | 16 | | 0.544760 |
| 2 1 | 1 2 | 6 | | 0.222420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.696923 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.350429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.119875
Printed all double excitations greater than 0.160093
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3011635954 8.1950783050
2 0.5564489508 15.1417461932
3 0.7504323414 20.4203027667
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.543864180875715
@@ 3 2 -123.288578825504459
@@ 3 3 -123.094595434848998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3457 %
Double Excitation Contribution : 4.6543 %
||T1||/||T2|| : 4.5261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.971536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.073489 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.123216 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.048092 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.084052 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195290
Printed all double excitations greater than 0.043148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0353 %
Double Excitation Contribution : 7.9647 %
||T1||/||T2|| : 3.3993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.953769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.217367 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.059543 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.101504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191870
Printed all double excitations greater than 0.056443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7031 %
Double Excitation Contribution : 89.2969 %
||T1||/||T2|| : 0.3462
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 | 18 | | 0.305996 |
| 3 1 | 3 3 | 13 | | 0.075484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.798236 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.466335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.065431
Printed all double excitations greater than 0.188994
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2109471897 5.7401650260
2 0.5084229068 13.8348910573
3 0.7344702468 19.9859520761
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.634080586629224
@@ 3 2 -123.336604869524280
@@ 3 3 -123.110557529509634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5218 %
Double Excitation Contribution (+/-): 0.0490 % / 0.4292 %
||T1||/||T2|| : 14.4263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.953586 |
| 3 1 | 2 3 | 12 | | -0.288480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018444 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.035258 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020916 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3783 %
Double Excitation Contribution (+/-): 0.0648 % / 0.5569 %
||T1||/||T2|| : 12.6428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.279875 |
| 3 1 | 2 3 | 12 | | 0.956168 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023245 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.016921 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.024548 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.033503 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.026750 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.023527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9253 %
Double Excitation Contribution (+/-): 0.3038 % / 63.7710 %
||T1||/||T2|| : 0.7488
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 | 18 | | 0.544760 |
| 3 1 | 1 2 | 6 | | 0.222420 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.696923 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.350429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.119875
Printed all double excitations greater than 0.160093
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.6054301402 16.4745921567
2 0.7417150331 20.1830927396
3 0.7553371736 20.5537700381
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.239597636117082
@@ 4 2 -123.103312743210410
@@ 4 3 -123.089690602726094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5372 %
Double Excitation Contribution : 88.4628 %
||T1||/||T2|| : 0.3611
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 | 12 | | -0.150875 |
| 3 2 | 1 1 | 7 | | -0.150875 |
| 4 1 | 1 3 | 5 | | -0.256129 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.809751 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.329099 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.329099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.067933
Printed all double excitations greater than 0.188109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9310 %
Double Excitation Contribution : 7.0690 %
||T1||/||T2|| : 3.6258
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 | 12 | | -0.655183 |
| 3 2 | 1 1 | 7 | | 0.655183 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.119127 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.119127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.192801
Printed all double excitations greater than 0.053175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4055 %
Double Excitation Contribution : 9.5945 %
||T1||/||T2|| : 3.0696
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 | 12 | | 0.641623 |
| 3 2 | 1 1 | 7 | | 0.641623 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.213631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.190164
Printed all double excitations greater than 0.061950
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.5960882008 16.2203850557
2 0.7195766577 19.5806769004
3 0.7521793725 20.4678418998
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.248939575470487
@@ 4 2 -123.125451118624241
@@ 4 3 -123.092848403799479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5160 %
Double Excitation Contribution (+/-): 0.3777 % / 82.1063 %
||T1||/||T2|| : 0.4608
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 | 12 | | -0.284007 |
| 3 2 | 1 1 | 7 | | 0.284007 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.788031 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.305633 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.305633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.083704
Printed all double excitations greater than 0.181641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4387 %
Double Excitation Contribution (+/-): 0.3081 % / 1.2532 %
||T1||/||T2|| : 7.9404
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 | 12 | | 0.656648 |
| 2 3 | 2 1 | 13 | | -0.206802 |
| 3 2 | 1 1 | 7 | | 0.656648 |
| 3 2 | 2 1 | 8 | | -0.206802 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.038572 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.038572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8711 %
Double Excitation Contribution (+/-): 0.3067 % / 2.8222 %
||T1||/||T2|| : 5.5642
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 | 12 | | 0.664670 |
| 2 3 | 2 1 | 13 | | -0.197282 |
| 3 2 | 1 1 | 7 | | -0.664670 |
| 3 2 | 2 1 | 8 | | 0.197282 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.124525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035377
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -123.8450277762951117
Iter. 1: Coupled cluster CC3 energy : -123.8492169384296773
Iter. 2: Coupled cluster CC3 energy : -123.8492134237887967
Iter. 3: Coupled cluster CC3 energy : -123.8494119868503844
Iter. 4: Coupled cluster CC3 energy : -123.8494288800305156
Iter. 5: Coupled cluster CC3 energy : -123.8494265519879178
Iter. 6: Coupled cluster CC3 energy : -123.8494262532343129
Iter. 7: Coupled cluster CC3 energy : -123.8494262557349401
CC3 energy converged to within 0.10D-07 is -123.849426255735
Final 2-norm of the CC vector function: 3.11120628D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.5975479583
Total RSTAR energy: -123.8450277763
Total CC3 energy: -123.8494262557
+--------------------------------------------+
! 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: 1937
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= 0.605430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3566629746 9.7052932365
2 0.5590057365 15.2113198716
3 0.5747137651 15.6387570721
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.492763281090944
@@ 1 2 -123.290420519230963
@@ 1 3 -123.274712490663234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4203 %
Double Excitation Contribution : 4.5797 %
||T1||/||T2|| : 4.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.974937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.066575 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138014 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061843 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.060032 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.060032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1362 %
Double Excitation Contribution : 4.8638 %
||T1||/||T2|| : 4.4227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.968423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.089652 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.057933 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.088103 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.068633 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.057933 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.088103 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.068633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195076
Printed all double excitations greater than 0.044108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2526 %
Double Excitation Contribution : 86.7474 %
||T1||/||T2|| : 0.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | -0.283734 |
| 2 2 | 1 1 | 34 | | 0.153852 |
| 3 3 | 1 1 | 39 | | -0.153852 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.513130 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.403333 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.513130 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.403333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.072808
Printed all double excitations greater than 0.186277
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= 0.574714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356711 9.706604
2 0.559033 15.212058
3 0.575021 15.647108
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= 0.575021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356711 9.706594
2 0.559033 15.212052
3 0.575018 15.647038
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 -123.274408186961040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4252 %
Double Excitation Contribution : 4.5748 %
||T1||/||T2|| : 4.5672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.974962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.066494 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.137949 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061854 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059989 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.195372
Printed all double excitations greater than 0.042777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1397 %
Double Excitation Contribution : 4.8603 %
||T1||/||T2|| : 4.4243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.968437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.089637 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.057902 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.088063 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.068624 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.057902 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.088063 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.068624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195079
Printed all double excitations greater than 0.044092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2718 %
Double Excitation Contribution : 86.7282 %
||T1||/||T2|| : 0.3912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | -0.283969 |
| 2 2 | 1 1 | 34 | | 0.153939 |
| 3 3 | 1 1 | 39 | | -0.153939 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.512950 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.403443 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.512950 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.403443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.072861
Printed all double excitations greater than 0.186256
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= 0.559033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356731 9.707139
2 0.559044 15.212354
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 -123.290382514203884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4252 %
Double Excitation Contribution : 4.5748 %
||T1||/||T2|| : 4.5672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.974962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.066494 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.137949 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061854 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059988 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.195372
Printed all double excitations greater than 0.042777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1397 %
Double Excitation Contribution : 4.8603 %
||T1||/||T2|| : 4.4243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.968437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.089637 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.057903 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.088063 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.068624 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.057903 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.088063 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.068624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195079
Printed all double excitations greater than 0.044092
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357021 9.715048
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357021 9.715040
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 -123.492405109727883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4614 %
Double Excitation Contribution : 4.5386 %
||T1||/||T2|| : 4.5862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.975143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065912 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.137550 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061832 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059649 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042608
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.696771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3283234221 8.9341347851
2 0.4599547205 12.5160046198
3 0.6986438146 19.0110652661
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.521102833590291
@@ 1 2 -123.389471535195128
@@ 1 3 -123.150782441095373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0884 %
Double Excitation Contribution (+/-): 0.1197 % / 0.7918 %
||T1||/||T2|| : 10.4260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.988494 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050530 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034092 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029698 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4805 %
Double Excitation Contribution (+/-): 0.0385 % / 0.4810 %
||T1||/||T2|| : 13.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.991357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.021416 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016824 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.034966 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.034966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2737 %
Double Excitation Contribution (+/-): 0.6047 % / 1.1216 %
||T1||/||T2|| : 7.5450
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 | 34 | | 0.651282 |
| 2 2 | 2 1 | 35 | | -0.227511 |
| 3 3 | 1 1 | 39 | | 0.651220 |
| 3 3 | 2 1 | 40 | | -0.227491 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.038034 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.031545 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.031541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026278
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= 0.698644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328321 8.934075
2 0.459954 12.515998
3 0.698647 19.011157
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 -123.150779086922370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0884 %
Double Excitation Contribution (+/-): 0.1197 % / 0.7918 %
||T1||/||T2|| : 10.4260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.988494 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050530 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034092 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029698 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4805 %
Double Excitation Contribution (+/-): 0.0385 % / 0.4810 %
||T1||/||T2|| : 13.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.991357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.021416 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016824 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.034966 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.034966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2737 %
Double Excitation Contribution (+/-): 0.6047 % / 1.1216 %
||T1||/||T2|| : 7.5450
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 | 34 | | 0.651282 |
| 2 2 | 2 1 | 35 | | -0.227512 |
| 3 3 | 1 1 | 39 | | 0.651220 |
| 3 3 | 2 1 | 40 | | -0.227491 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.038034 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.031545 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.031541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026278
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= 0.459954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328688 8.944064
2 0.460022 12.517836
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 -123.389404241882801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0956 %
Double Excitation Contribution (+/-): 0.1187 % / 0.7857 %
||T1||/||T2|| : 10.4674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.988534 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050378 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034056 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029525 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4840 %
Double Excitation Contribution (+/-): 0.0382 % / 0.4779 %
||T1||/||T2|| : 13.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.991370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.021283 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016815 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.034886 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.034886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014367
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328868 8.948951
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328868 8.948946
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 -123.520558518065627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0992 %
Double Excitation Contribution (+/-): 0.1182 % / 0.7825 %
||T1||/||T2|| : 10.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.988548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050300 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034042 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029436 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018982
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.750432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2992020020 8.1417006323
2 0.5543996397 15.0859816013
3 0.7105596829 19.3353125357
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.550224253752262
@@ 2 2 -123.295026616050038
@@ 2 3 -123.138866572828960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9028 %
Double Excitation Contribution : 5.0972 %
||T1||/||T2|| : 4.3149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.969356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082311 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.127116 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048735 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085273 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.194836
Printed all double excitations greater than 0.045154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0529 %
Double Excitation Contribution : 8.9471 %
||T1||/||T2|| : 3.1901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.948854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.233071 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.062209 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.106572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.190843
Printed all double excitations greater than 0.059824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1578 %
Double Excitation Contribution : 94.8422 %
||T1||/||T2|| : 0.2332
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 | 16 | | 0.201186 |
| 2 1 | 1 3 | 11 | | 0.055296 |
| 2 1 | 3 3 | 13 | | 0.072350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.843226 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.452363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.045421
Printed all double excitations greater than 0.194774
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= 0.710560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299256 8.143177
2 0.554450 15.087346
3 0.711169 19.351889
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= 0.711169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299255 8.143156
2 0.554449 15.087327
3 0.711160 19.351641
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.138266525436194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9086 %
Double Excitation Contribution : 5.0914 %
||T1||/||T2|| : 4.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.969386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082170 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.127068 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048725 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085264 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0617 %
Double Excitation Contribution : 8.9383 %
||T1||/||T2|| : 3.1918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.948900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.232936 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.062193 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.106553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.190852
Printed all double excitations greater than 0.059794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1893 %
Double Excitation Contribution : 94.8107 %
||T1||/||T2|| : 0.2340
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 | 16 | | 0.201873 |
| 2 1 | 1 3 | 11 | | 0.055334 |
| 2 1 | 3 3 | 13 | | 0.072428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.842697 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.452885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.045560
Printed all double excitations greater than 0.194742
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= 0.554449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299452 8.148493
2 0.554632 15.092307
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= 0.554632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299451 8.148488
2 0.554632 15.092302
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 -123.294794351344080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9315 %
Double Excitation Contribution : 5.0685 %
||T1||/||T2|| : 4.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.969506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.081684 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.126885 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048680 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085236 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194866
Printed all double excitations greater than 0.045026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1142 %
Double Excitation Contribution : 8.8858 %
||T1||/||T2|| : 3.2022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.949170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.232092 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.062140 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.106317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.190907
Printed all double excitations greater than 0.059618
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299733 8.156144
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299733 8.156136
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 -123.549693748768419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9637 %
Double Excitation Contribution : 5.0363 %
||T1||/||T2|| : 4.3423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.969673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.080972 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.126644 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048631 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085192 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194899
Printed all double excitations greater than 0.044883
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.734470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2101084660 5.7173421952
2 0.5070690227 13.7980499985
3 0.6952168054 18.9178116021
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.639317789694147
@@ 2 2 -123.342357233004179
@@ 2 3 -123.154209450292910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4725 %
Double Excitation Contribution (+/-): 0.0539 % / 0.4736 %
||T1||/||T2|| : 13.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.953881 |
| 2 1 | 2 3 | 12 | | -0.286802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020829 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036262 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021393 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2949 %
Double Excitation Contribution (+/-): 0.0771 % / 0.6280 %
||T1||/||T2|| : 11.8668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.279433 |
| 2 1 | 2 3 | 12 | | 0.955914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024136 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.027388 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036396 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.027110 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.023946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4167 %
Double Excitation Contribution (+/-): 0.3459 % / 83.2374 %
||T1||/||T2|| : 0.4432
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 | 16 | | 0.389526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.815338 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.372142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.081035
Printed all double excitations greater than 0.182848
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= 0.695217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210137 5.718123
2 0.507096 13.798795
3 0.695810 18.933963
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= 0.695810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210137 5.718111
2 0.507096 13.798784
3 0.695803 18.933751
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 -123.153623680429774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4727 %
Double Excitation Contribution (+/-): 0.0539 % / 0.4735 %
||T1||/||T2|| : 13.7345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.953877 |
| 2 1 | 2 3 | 12 | | -0.286817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020801 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036260 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021393 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2951 %
Double Excitation Contribution (+/-): 0.0771 % / 0.6278 %
||T1||/||T2|| : 11.8685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.279417 |
| 2 1 | 2 3 | 12 | | 0.955919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024132 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.027388 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036371 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.027112 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.023942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5453 %
Double Excitation Contribution (+/-): 0.3453 % / 83.1094 %
||T1||/||T2|| : 0.4453
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 | 16 | | 0.391062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.814372 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.372478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.081352
Printed all double excitations greater than 0.182707
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= 0.507096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210309 5.722805
2 0.507278 13.803749
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= 0.507278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210309 5.722802
2 0.507278 13.803746
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 -123.342147897095074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4758 %
Double Excitation Contribution (+/-): 0.0536 % / 0.4707 %
||T1||/||T2|| : 13.7751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.953857 |
| 2 1 | 2 3 | 12 | | -0.286927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020676 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036184 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021385 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3004 %
Double Excitation Contribution (+/-): 0.0762 % / 0.6234 %
||T1||/||T2|| : 11.9136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.279445 |
| 2 1 | 2 3 | 12 | | 0.955936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024066 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.027201 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036251 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.027080 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.023931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016729
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210533 5.728882
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210532 5.728879
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 -123.638893814703479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4794 %
Double Excitation Contribution (+/-): 0.0532 % / 0.4674 %
||T1||/||T2|| : 13.8232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.953846 |
| 2 1 | 2 3 | 12 | | -0.287013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020510 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036096 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021373 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014431
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.750432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2992020020 8.1417006323
2 0.5543996397 15.0859816013
3 0.7105596829 19.3353125357
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.550224253752262
@@ 3 2 -123.295026616050038
@@ 3 3 -123.138866572828974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9028 %
Double Excitation Contribution : 5.0972 %
||T1||/||T2|| : 4.3149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.969356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082311 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.127116 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.048735 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085273 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.194836
Printed all double excitations greater than 0.045154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0529 %
Double Excitation Contribution : 8.9471 %
||T1||/||T2|| : 3.1901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.948854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.233071 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.062209 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.106572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.190843
Printed all double excitations greater than 0.059824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1578 %
Double Excitation Contribution : 94.8422 %
||T1||/||T2|| : 0.2332
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 | 18 | | 0.201186 |
| 3 1 | 1 3 | 11 | | 0.055296 |
| 3 1 | 3 3 | 13 | | 0.072350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.843226 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.452363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.045421
Printed all double excitations greater than 0.194774
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= 0.710560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299256 8.143177
2 0.554450 15.087346
3 0.711169 19.351889
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= 0.711169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299255 8.143156
2 0.554449 15.087327
3 0.711160 19.351641
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.138266525436194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9086 %
Double Excitation Contribution : 5.0914 %
||T1||/||T2|| : 4.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.969386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082170 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.127068 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.048725 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085264 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0617 %
Double Excitation Contribution : 8.9383 %
||T1||/||T2|| : 3.1918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.948900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.232936 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.062193 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.106553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.190852
Printed all double excitations greater than 0.059794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1893 %
Double Excitation Contribution : 94.8107 %
||T1||/||T2|| : 0.2340
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 | 18 | | 0.201873 |
| 3 1 | 1 3 | 11 | | 0.055334 |
| 3 1 | 3 3 | 13 | | 0.072428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.842697 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.452885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.045560
Printed all double excitations greater than 0.194742
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= 0.554449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299452 8.148493
2 0.554632 15.092307
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= 0.554632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299451 8.148488
2 0.554632 15.092302
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 -123.294794351344080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9315 %
Double Excitation Contribution : 5.0685 %
||T1||/||T2|| : 4.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.969506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.081684 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.126885 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.048680 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085236 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194866
Printed all double excitations greater than 0.045026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1142 %
Double Excitation Contribution : 8.8858 %
||T1||/||T2|| : 3.2022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.949170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.232092 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.062140 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.106317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.190907
Printed all double excitations greater than 0.059618
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299733 8.156144
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299733 8.156136
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 -123.549693748768419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9637 %
Double Excitation Contribution : 5.0363 %
||T1||/||T2|| : 4.3423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.969673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.080972 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.126644 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.048631 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085192 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194899
Printed all double excitations greater than 0.044883
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.734470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2101084660 5.7173421952
2 0.5070690227 13.7980499985
3 0.6952168054 18.9178116021
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.639317789694147
@@ 3 2 -123.342357233004165
@@ 3 3 -123.154209450292910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4725 %
Double Excitation Contribution (+/-): 0.0539 % / 0.4736 %
||T1||/||T2|| : 13.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.953881 |
| 3 1 | 2 3 | 12 | | -0.286802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020829 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036262 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021393 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2949 %
Double Excitation Contribution (+/-): 0.0771 % / 0.6280 %
||T1||/||T2|| : 11.8668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.279433 |
| 3 1 | 2 3 | 12 | | 0.955914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024136 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.027388 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036396 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.027110 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.023946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4167 %
Double Excitation Contribution (+/-): 0.3459 % / 83.2374 %
||T1||/||T2|| : 0.4432
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 | 18 | | 0.389526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.815338 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.372142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.081035
Printed all double excitations greater than 0.182848
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= 0.695217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210137 5.718123
2 0.507096 13.798795
3 0.695810 18.933963
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= 0.695810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210137 5.718111
2 0.507096 13.798784
3 0.695803 18.933751
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 -123.153623680429774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4727 %
Double Excitation Contribution (+/-): 0.0539 % / 0.4735 %
||T1||/||T2|| : 13.7345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.953877 |
| 3 1 | 2 3 | 12 | | -0.286817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020801 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036260 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021393 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2951 %
Double Excitation Contribution (+/-): 0.0771 % / 0.6278 %
||T1||/||T2|| : 11.8685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.279417 |
| 3 1 | 2 3 | 12 | | 0.955919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024132 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.027388 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036371 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.027112 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.023942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5453 %
Double Excitation Contribution (+/-): 0.3453 % / 83.1094 %
||T1||/||T2|| : 0.4453
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 | 18 | | 0.391062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.814372 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.372478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.081352
Printed all double excitations greater than 0.182707
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= 0.507096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210309 5.722805
2 0.507278 13.803749
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= 0.507278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210309 5.722802
2 0.507278 13.803746
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 -123.342147897095074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4758 %
Double Excitation Contribution (+/-): 0.0536 % / 0.4707 %
||T1||/||T2|| : 13.7751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.953857 |
| 3 1 | 2 3 | 12 | | -0.286927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020676 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036184 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021385 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3004 %
Double Excitation Contribution (+/-): 0.0762 % / 0.6234 %
||T1||/||T2|| : 11.9136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.279445 |
| 3 1 | 2 3 | 12 | | 0.955936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024066 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.027201 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036251 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.027080 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.023931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016729
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210533 5.728882
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210532 5.728879
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 -123.638893814703479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4794 %
Double Excitation Contribution (+/-): 0.0532 % / 0.4674 %
||T1||/||T2|| : 13.8232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.953846 |
| 3 1 | 2 3 | 12 | | -0.287013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020510 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036096 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021373 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014431
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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= 0.755337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5731116372 15.5951609544
2 0.7416024968 20.1800304716
3 0.7549353132 20.5428348599
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.276314618560278
@@ 4 2 -123.107823758932383
@@ 4 3 -123.094490942579313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5705 %
Double Excitation Contribution : 91.4295 %
||T1||/||T2|| : 0.3062
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 | 12 | | -0.123726 |
| 3 2 | 1 1 | 7 | | -0.123726 |
| 4 1 | 1 3 | 5 | | -0.228162 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.831207 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.325678 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.325678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.058551
Printed all double excitations greater than 0.191238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6662 %
Double Excitation Contribution : 10.3338 %
||T1||/||T2|| : 2.9457
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 | 12 | | -0.643623 |
| 3 2 | 1 1 | 7 | | 0.643623 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.159201 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.159201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.189384
Printed all double excitations greater than 0.064292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9485 %
Double Excitation Contribution : 9.0515 %
||T1||/||T2|| : 3.1698
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 | 12 | | 0.644757 |
| 3 2 | 1 1 | 7 | | 0.644757 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.181383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.190734
Printed all double excitations greater than 0.060171
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= 0.754935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573116 15.595284
2 0.741603 20.180033
3 0.754935 20.542833
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 -123.094491016616004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5706 %
Double Excitation Contribution : 91.4294 %
||T1||/||T2|| : 0.3062
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 | 12 | | -0.123728 |
| 3 2 | 1 1 | 7 | | -0.123728 |
| 4 1 | 1 3 | 5 | | -0.228162 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.831207 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.325678 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.325678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.058551
Printed all double excitations greater than 0.191237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6662 %
Double Excitation Contribution : 10.3338 %
||T1||/||T2|| : 2.9457
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 | 12 | | -0.643623 |
| 3 2 | 1 1 | 7 | | 0.643623 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.159201 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.159201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.189384
Printed all double excitations greater than 0.064292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9484 %
Double Excitation Contribution : 9.0516 %
||T1||/||T2|| : 3.1698
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 | 12 | | 0.644756 |
| 3 2 | 1 1 | 7 | | 0.644756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.181386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.190734
Printed all double excitations greater than 0.060172
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= 0.741603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573267 15.599379
2 0.741614 20.180341
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 -123.107812344096445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5758 %
Double Excitation Contribution : 91.4242 %
||T1||/||T2|| : 0.3063
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 | 12 | | -0.123761 |
| 3 2 | 1 1 | 7 | | -0.123761 |
| 4 1 | 1 3 | 5 | | -0.228237 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.831154 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.325707 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.325707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.058569
Printed all double excitations greater than 0.191232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6725 %
Double Excitation Contribution : 10.3275 %
||T1||/||T2|| : 2.9467
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 | 12 | | -0.643654 |
| 3 2 | 1 1 | 7 | | 0.643654 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.159177 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.159177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.189391
Printed all double excitations greater than 0.064273
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575042 15.647691
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575025 15.647215
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.274401672833946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6888 %
Double Excitation Contribution : 91.3112 %
||T1||/||T2|| : 0.3085
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 | 12 | | -0.124505 |
| 3 2 | 1 1 | 7 | | -0.124505 |
| 4 1 | 1 3 | 5 | | -0.229829 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.829909 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.326422 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.326422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.058954
Printed all double excitations greater than 0.191114
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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= 0.752179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5613559826 15.2752733218
2 0.7207270604 19.6119809501
3 0.7514781459 20.4487605546
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.288070273107508
@@ 4 2 -123.128699195370388
@@ 4 3 -123.097948109793208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9121 %
Double Excitation Contribution (+/-): 0.4700 % / 87.6179 %
||T1||/||T2|| : 0.3677
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 | 12 | | -0.234167 |
| 3 2 | 1 1 | 7 | | 0.234167 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.820500 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.308224 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.308224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.069028
Printed all double excitations greater than 0.187710
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 : 97.9410 %
Double Excitation Contribution (+/-): 0.3980 % / 1.6610 %
||T1||/||T2|| : 6.8969
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 | 12 | | 0.654159 |
| 2 3 | 2 1 | 13 | | -0.206930 |
| 3 2 | 1 1 | 7 | | 0.654159 |
| 3 2 | 2 1 | 8 | | -0.206930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.047456 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.047456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0545 %
Double Excitation Contribution (+/-): 0.3966 % / 2.5489 %
||T1||/||T2|| : 5.7402
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 | 12 | | 0.664305 |
| 2 3 | 2 1 | 13 | | -0.200388 |
| 3 2 | 1 1 | 7 | | -0.664305 |
| 3 2 | 2 1 | 8 | | 0.200388 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.104170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197032
Printed all double excitations greater than 0.034325
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= 0.751478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561364 15.275502
2 0.720726 19.611948
3 0.751477 20.448730
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 -123.097949241416231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9130 %
Double Excitation Contribution (+/-): 0.4700 % / 87.6170 %
||T1||/||T2|| : 0.3678
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 | 12 | | -0.234176 |
| 3 2 | 1 1 | 7 | | 0.234176 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.820496 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.308222 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.308222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.069030
Printed all double excitations greater than 0.187709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9410 %
Double Excitation Contribution (+/-): 0.3980 % / 1.6610 %
||T1||/||T2|| : 6.8969
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 | 12 | | 0.654159 |
| 2 3 | 2 1 | 13 | | -0.206930 |
| 3 2 | 1 1 | 7 | | 0.654159 |
| 3 2 | 2 1 | 8 | | -0.206930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.047456 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.047456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0544 %
Double Excitation Contribution (+/-): 0.3966 % / 2.5490 %
||T1||/||T2|| : 5.7401
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 | 12 | | 0.664304 |
| 2 3 | 2 1 | 13 | | -0.200387 |
| 3 2 | 1 1 | 7 | | -0.664304 |
| 3 2 | 2 1 | 8 | | 0.200387 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.104174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197032
Printed all double excitations greater than 0.034326
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= 0.720726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561721 15.285208
2 0.720734 19.612166
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.128692393504522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9318 %
Double Excitation Contribution (+/-): 0.4689 % / 87.5992 %
||T1||/||T2|| : 0.3681
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 | 12 | | -0.234361 |
| 3 2 | 1 1 | 7 | | 0.234361 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.820286 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.308361 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.308361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.069085
Printed all double excitations greater than 0.187689
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 : 97.9446 %
Double Excitation Contribution (+/-): 0.3972 % / 1.6582 %
||T1||/||T2|| : 6.9031
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 | 12 | | 0.654189 |
| 2 3 | 2 1 | 13 | | -0.206909 |
| 3 2 | 1 1 | 7 | | 0.654189 |
| 3 2 | 2 1 | 8 | | -0.206909 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.047436 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.047436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028673
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563495 15.333483
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.563495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563478 15.333025
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 -123.285947941754060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0943 %
Double Excitation Contribution (+/-): 0.4638 % / 87.4419 %
||T1||/||T2|| : 0.3709
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 | 12 | | -0.235927 |
| 3 2 | 1 1 | 7 | | 0.235927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.818922 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.308907 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.308907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.069554
Printed all double excitations greater than 0.187516
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.5975479583
Total MP2 energy: -123.8310913412
Total CC2 energy: -123.8327513618
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3598692 | 9.79254 | 78982.151 | 97.79 |
| ^1A1 | 2 | 0.5669826 | 15.42838 | 124438.302 | 98.39 |
| ^1A1 | 3 | 0.7450056 | 20.27263 | 163509.831 | 96.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3290638 | 8.95428 | 72221.149 | 99.55 |
| ^3A1 | 2 | 0.4549127 | 12.37880 | 99841.797 | 99.83 |
| ^3A1 | 3 | 0.6993921 | 19.03143 | 153498.825 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3036081 | 8.26160 | 66634.282 | 97.64 |
| ^1B1 | 2 | 0.5652147 | 15.38028 | 124050.294 | 97.80 |
| ^1B1 | 3 | 0.7647228 | 20.80916 | 167837.245 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2063310 | 5.61455 | 45284.429 | 99.73 |
| ^3B1 | 2 | 0.5058277 | 13.76427 | 111016.348 | 99.76 |
| ^3B1 | 3 | 0.7478426 | 20.34983 | 164132.476 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3036081 | 8.26160 | 66634.282 | 97.64 |
| ^1B2 | 2 | 0.5652147 | 15.38028 | 124050.294 | 97.80 |
| ^1B2 | 3 | 0.7647228 | 20.80916 | 167837.245 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2063310 | 5.61455 | 45284.429 | 99.73 |
| ^3B2 | 2 | 0.5058277 | 13.76427 | 111016.348 | 99.76 |
| ^3B2 | 3 | 0.7478426 | 20.34983 | 164132.476 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7438110 | 20.24013 | 163247.651 | 96.57 |
| ^1A2 | 2 | 0.7450074 | 20.27268 | 163510.227 | 95.71 |
| ^1A2 | 3 | 0.8788663 | 23.91517 | 192888.858 | 88.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7209061 | 19.61685 | 158220.588 | 98.96 |
| ^3A2 | 2 | 0.7417977 | 20.18534 | 162805.780 | 98.66 |
| ^3A2 | 3 | 0.8478558 | 23.07133 | 186082.827 | 99.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.4728821980
2 ^1A1 -123.2657687349
3 ^1A1 -123.0877457489
1 ^3A1 -123.5036875926
2 ^3A1 -123.3778386600
3 ^3A1 -123.1333592495
1 ^1B1 -123.5291432299
2 ^1B1 -123.2675366295
3 ^1B1 -123.0680285967
1 ^3B1 -123.6264203209
2 ^3B1 -123.3269236560
3 ^3B1 -123.0849087686
1 ^1B2 -123.5291432299
2 ^1B2 -123.2675366295
3 ^1B2 -123.0680285967
1 ^3B2 -123.6264203209
2 ^3B2 -123.3269236560
3 ^3B2 -123.0849087686
1 ^1A2 -123.0889403284
2 ^1A2 -123.0877439417
3 ^1A2 -122.9538850502
1 ^3A2 -123.1118453112
2 ^3A2 -123.0909536404
3 ^3A2 -122.9848956104
Total SCF energy: -123.5975479583
Total RSTAR energy: -123.8327513618
Total CCSD energy: -123.8450277763
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3591309 | 9.77245 | 78820.114 | 95.94 |
| ^1A1 | 2 | 0.5607305 | 15.25825 | 123066.111 | 95.60 |
| ^1A1 | 3 | 0.6054300 | 16.47459 | 132876.534 | 17.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3309216 | 9.00483 | 72628.896 | 99.19 |
| ^3A1 | 2 | 0.4597594 | 12.51069 | 100905.525 | 99.54 |
| ^3A1 | 3 | 0.6967707 | 18.96010 | 152923.495 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3011636 | 8.19508 | 66097.768 | 95.35 |
| ^1B1 | 2 | 0.5564490 | 15.14175 | 122126.427 | 92.04 |
| ^1B1 | 3 | 0.7504323 | 20.42030 | 164700.860 | 10.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2109472 | 5.74017 | 46297.556 | 99.52 |
| ^3B1 | 2 | 0.5084229 | 13.83489 | 111585.929 | 99.38 |
| ^3B1 | 3 | 0.7344702 | 19.98595 | 161197.585 | 35.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3011636 | 8.19508 | 66097.768 | 95.35 |
| ^1B2 | 2 | 0.5564490 | 15.14175 | 122126.427 | 92.04 |
| ^1B2 | 3 | 0.7504323 | 20.42030 | 164700.860 | 10.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2109472 | 5.74017 | 46297.556 | 99.52 |
| ^3B2 | 2 | 0.5084229 | 13.83489 | 111585.929 | 99.38 |
| ^3B2 | 3 | 0.7344702 | 19.98595 | 161197.585 | 35.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6054301 | 16.47459 | 132876.556 | 11.54 |
| ^1A2 | 2 | 0.7417150 | 20.18309 | 162787.632 | 92.93 |
| ^1A2 | 3 | 0.7553372 | 20.55377 | 165777.346 | 90.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5960882 | 16.22039 | 130826.237 | 17.52 |
| ^3A2 | 2 | 0.7195767 | 19.58068 | 157928.820 | 98.44 |
| ^3A2 | 3 | 0.7521794 | 20.46784 | 165084.289 | 96.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.4858969107
2 ^1A1 -123.2842973095
3 ^1A1 -123.2395977325
1 ^3A1 -123.5141061731
2 ^3A1 -123.3852683724
3 ^3A1 -123.1482570582
1 ^1B1 -123.5438641809
2 ^1B1 -123.2885788255
3 ^1B1 -123.0945954348
1 ^3B1 -123.6340805866
2 ^3B1 -123.3366048695
3 ^3B1 -123.1105575295
1 ^1B2 -123.5438641809
2 ^1B2 -123.2885788255
3 ^1B2 -123.0945954348
1 ^3B2 -123.6340805866
2 ^3B2 -123.3366048695
3 ^3B2 -123.1105575295
1 ^1A2 -123.2395976361
2 ^1A2 -123.1033127432
3 ^1A2 -123.0896906027
1 ^3A2 -123.2489395755
2 ^3A2 -123.1254511186
3 ^3A2 -123.0928484038
Total SCF energy: -123.5975479583
Total RSTAR energy: -123.8450277763
Total CC3 energy: -123.8494262557
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3570211 | 9.71504 | 78357.084 | 95.46 |
| ^1A1 | 2 | 0.5590437 | 15.21235 | 122695.918 | 95.14 |
| ^1A1 | 3 | 0.5750181 | 15.64704 | 126201.878 | 13.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3288677 | 8.94895 | 72178.125 | 99.10 |
| ^3A1 | 2 | 0.4600220 | 12.51784 | 100963.161 | 99.48 |
| ^3A1 | 3 | 0.6986472 | 19.01116 | 153335.328 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2997325 | 8.15614 | 65783.681 | 94.96 |
| ^1B1 | 2 | 0.5546319 | 15.09230 | 121727.632 | 91.11 |
| ^1B1 | 3 | 0.7111597 | 19.35164 | 156081.518 | 5.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2105324 | 5.72888 | 46206.529 | 99.48 |
| ^3B1 | 2 | 0.5072784 | 13.80375 | 111334.730 | 99.30 |
| ^3B1 | 3 | 0.6958026 | 18.93375 | 152711.012 | 16.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2997325 | 8.15614 | 65783.681 | 94.96 |
| ^1B2 | 2 | 0.5546319 | 15.09230 | 121727.632 | 91.11 |
| ^1B2 | 3 | 0.7111597 | 19.35164 | 156081.518 | 5.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2105324 | 5.72888 | 46206.529 | 99.48 |
| ^3B2 | 2 | 0.5072784 | 13.80375 | 111334.730 | 99.30 |
| ^3B2 | 3 | 0.6958026 | 18.93375 | 152711.012 | 16.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5750246 | 15.64721 | 126203.307 | 8.69 |
| ^1A2 | 2 | 0.7416139 | 20.18034 | 162765.438 | 89.67 |
| ^1A2 | 3 | 0.7549352 | 20.54283 | 165689.132 | 90.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5634783 | 15.33302 | 123669.194 | 12.09 |
| ^3A2 | 2 | 0.7207339 | 19.61217 | 158182.797 | 97.94 |
| ^3A2 | 3 | 0.7514770 | 20.44873 | 164930.139 | 97.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.4924051097
2 ^1A1 -123.2903825142
3 ^1A1 -123.2744081870
1 ^3A1 -123.5205585181
2 ^3A1 -123.3894042419
3 ^3A1 -123.1507790869
1 ^1B1 -123.5496937488
2 ^1B1 -123.2947943513
3 ^1B1 -123.1382665254
1 ^3B1 -123.6388938147
2 ^3B1 -123.3421478971
3 ^3B1 -123.1536236804
1 ^1B2 -123.5496937488
2 ^1B2 -123.2947943513
3 ^1B2 -123.1382665254
1 ^3B2 -123.6388938147
2 ^3B2 -123.3421478971
3 ^3B2 -123.1536236804
1 ^1A2 -123.2744016728
2 ^1A2 -123.1078123441
3 ^1A2 -123.0944910166
1 ^3A2 -123.2859479418
2 ^3A2 -123.1286923935
3 ^3A2 -123.0979492414
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 743.866 108.255
Date and time (Linux) : Wed Oct 9 15:38:56 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 minutes 24 seconds
Total wall time used in DALTON: 1 minute 48 seconds
Date and time (Linux) : Wed Oct 9 15:38:56 2019
Host name : nazare063.cluster
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