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BSE-PES/Data/diatomics/BF/DZ/bf_bf-29.out
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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 15:34:02 2019
Host name : nazare022.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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 1.06395945 Isotope 1
5 : 0.00000000 0.00000000 -1.83604055 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 -1.8360405500
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0639594500
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.415059 0.000000 1.000000 0.000000
IC 16.415059 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30787.52 MHz ( 1.026961 cm-1)
@ Nuclear repulsion energy : 15.517241379310 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 0.39543230 1.00508859 3.35261466
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383656 -7.697807 -1.672418 -0.798559 -0.418828
-0.213833
Huckel EWMO eigenvalues for symmetry : 2
-0.751617 -0.288283
Huckel EWMO eigenvalues for symmetry : 3
-0.751617 -0.288283
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:34:02 2019
Host name : nazare022.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.970377668 1.22D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.994032
@ MULPOP B 0.50; F -0.50;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.055776250 4.78D-01 -8.54D-02 5 1 1 0
Virial theorem: -V/T = 2.009247
@ MULPOP B 0.32; F -0.32;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.067593946 1.53D-01 -1.18D-02 5 1 1 0
Virial theorem: -V/T = 2.001933
@ MULPOP B 0.38; F -0.38;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.069761179 4.70D-02 -2.17D-03 5 1 1 0
Virial theorem: -V/T = 2.003589
@ MULPOP B 0.37; F -0.37;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.070183404 1.66D-02 -4.22D-04 5 1 1 0
Virial theorem: -V/T = 2.003411
@ MULPOP B 0.37; F -0.37;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.070247849 2.48D-03 -6.44D-05 5 1 1 0
Virial theorem: -V/T = 2.003405
@ MULPOP B 0.37; F -0.37;
-----------------------------------------------------------------------------
@ 7 -124.070248958 2.69D-04 -1.11D-06 5 1 1 0
Virial theorem: -V/T = 2.003416
@ MULPOP B 0.37; F -0.37;
-----------------------------------------------------------------------------
@ 8 -124.070248971 3.39D-05 -1.26D-08 5 1 1 0
Virial theorem: -V/T = 2.003414
@ MULPOP B 0.37; F -0.37;
-----------------------------------------------------------------------------
@ 9 -124.070248971 5.49D-06 -1.09D-10 5 1 1 0
Virial theorem: -V/T = 2.003415
@ MULPOP B 0.37; F -0.37;
-----------------------------------------------------------------------------
@ 10 -124.070248971 5.33D-07 -1.51D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.070248970726 5.33D-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 -26.31110862 -7.77409442 -1.57327124 -0.73635452 -0.43715459
0.21226827 0.42446897 0.53459306 0.86841130 1.08097839
1.61256345 1.67485897 2.29110230 3.98672927 4.26176056
8.10885882
2 B1 -0.64531879 0.06286540 0.45585717 0.94178893 1.57556086
4.07506074
3 B2 -0.64531879 0.06286540 0.45585717 0.94178893 1.57556086
4.07506074
4 A2 0.86841130 3.98672927
E(LUMO) : 0.06286540 au (symmetry 2)
- E(HOMO) : -0.43715459 au (symmetry 1)
------------------------------------------
gap : 0.50001999 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.070248970726
@ Nuclear repulsion: 15.517241379310
@ Electronic energy: -139.587490350037
@ Final gradient norm: 0.000000532612
Date and time (Linux) : Wed Oct 9 15:34:02 2019
Host name : nazare022.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0001 1.0000 -0.0089 -0.0089 -0.0056 0.0435 0.6051
2 B :s 0.0003 0.0018 0.1148 -0.5575 -0.8351 -0.1017 2.6479
3 B :s 0.0003 0.0019 -0.0422 0.2192 -0.0788 -0.4680 -3.5643
4 B :pz 0.0007 0.0053 0.0979 -0.2453 0.4663 -0.3858 -0.5164
5 B :pz 0.0001 -0.0030 -0.0377 0.1384 -0.0932 -0.8613 0.5156
6 B :dxx -0.0001 -0.0012 -0.0064 0.0052 -0.0061 -0.0057 0.1763
7 B :dyy -0.0001 -0.0012 -0.0064 0.0052 -0.0061 -0.0057 0.1763
8 B :dzz 0.0002 0.0002 0.0125 -0.0251 0.0267 0.0127 0.1953
9 F :s 1.0005 0.0003 -0.0056 0.0038 -0.0009 -0.0292 0.0019
10 F :s 0.0033 0.0013 0.9452 0.2049 0.0571 0.2024 0.0568
11 F :s -0.0019 -0.0030 0.0003 0.0557 0.0246 0.6059 0.0885
12 F :pz -0.0010 -0.0010 -0.0602 0.7923 -0.3381 -0.2642 0.0660
13 F :pz 0.0012 0.0022 0.0050 -0.0063 -0.0193 -0.1431 0.0213
14 F :dxx -0.0005 0.0002 -0.0018 0.0023 -0.0014 -0.0138 -0.0014
15 F :dyy -0.0005 0.0002 -0.0018 0.0023 -0.0014 -0.0138 -0.0014
16 F :dzz -0.0006 0.0001 0.0034 -0.0114 0.0020 -0.0122 0.0002
Orbital 8 9 10 11 12 13 14
1 B :s -0.2370 0.0000 0.1152 -0.1102 0.1892 -0.0676 0.0000
2 B :s -1.2164 -0.0000 0.7849 0.8332 2.2113 -0.2773 0.0000
3 B :s 1.3067 -0.0000 -0.0312 0.8415 -0.1302 -0.3800 -0.0000
4 B :pz -1.6060 0.0000 0.9252 -0.6530 -0.1302 -1.0145 0.0000
5 B :pz 1.6635 -0.0000 -0.2077 0.4922 -0.1688 -0.1094 0.0000
6 B :dxx -0.0900 -0.4997 -0.3887 -0.5671 -0.4746 0.0786 -0.0247
7 B :dyy -0.0900 0.4997 -0.3887 -0.5671 -0.4746 0.0786 0.0247
8 B :dzz 0.1043 0.0000 0.6845 -0.4772 -0.9088 -0.4366 -0.0000
9 F :s 0.0421 -0.0000 -0.0257 0.0906 -0.0703 -0.7196 0.0000
10 F :s 0.1865 -0.0000 -0.4036 0.4353 -0.2178 -2.8643 0.0000
11 F :s -0.4693 0.0000 -0.5240 -0.4521 0.7761 4.6674 -0.0000
12 F :pz -0.4811 -0.0000 -0.0989 0.9921 -0.8534 0.3151 0.0000
13 F :pz 0.0560 0.0000 0.9791 -1.5736 0.6570 -1.1433 -0.0000
14 F :dxx 0.0197 -0.0074 -0.0120 0.0289 -0.0253 -0.1141 0.5002
15 F :dyy 0.0197 0.0074 -0.0120 0.0289 -0.0253 -0.1141 -0.5002
16 F :dzz -0.0056 0.0000 0.0005 0.0142 0.0034 -0.2156 -0.0000
Orbital 15
1 B :s -0.1136
2 B :s -0.4883
3 B :s 0.3493
4 B :pz -0.7250
5 B :pz 0.2650
6 B :dxx 0.0273
7 B :dyy 0.0273
8 B :dzz -0.2853
9 F :s -0.1886
10 F :s -0.7659
11 F :s 1.2492
12 F :pz 0.1317
13 F :pz -0.5921
14 F :dxx -0.2949
15 F :dyy -0.2949
16 F :dzz 0.5941
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1421 -0.7000 1.6684 -0.0598 -0.0875 0.1031
2 B :px 0.0066 -0.3622 -1.7968 0.1302 -0.2189 -0.0128
3 B :dxz -0.0402 0.0027 0.0287 1.0266 -0.3987 0.2138
4 F :px -0.9299 0.2545 -0.0258 -0.3710 -1.3199 0.0800
5 F :px -0.0315 0.0874 0.0644 0.0351 1.8383 -0.1799
6 F :dxz 0.0119 0.0054 -0.0104 -0.0288 0.0367 1.0116
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1421 -0.7000 1.6684 -0.0598 -0.0875 0.1031
2 B :py 0.0066 -0.3622 -1.7968 0.1302 -0.2189 -0.0128
3 B :dyz -0.0402 0.0027 0.0287 1.0266 -0.3987 0.2138
4 F :py -0.9299 0.2545 -0.0258 -0.3710 -1.3199 0.0800
5 F :py -0.0315 0.0874 0.0644 0.0351 1.8383 -0.1799
6 F :dyz 0.0119 0.0054 -0.0104 -0.0288 0.0367 1.0116
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9994 -0.0494
2 F :dxy -0.0148 1.0005
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:34:02 2019
Host name : nazare022.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.3356254670634513
Iter. 1: Coupled cluster CC2 energy : -124.3350266088657747
Iter. 2: Coupled cluster CC2 energy : -124.3409214771983073
Iter. 3: Coupled cluster CC2 energy : -124.3442377589287702
Iter. 4: Coupled cluster CC2 energy : -124.3445982333065842
Iter. 5: Coupled cluster CC2 energy : -124.3445935474554318
Iter. 6: Coupled cluster CC2 energy : -124.3446031100415468
Iter. 7: Coupled cluster CC2 energy : -124.3446122267554159
Iter. 8: Coupled cluster CC2 energy : -124.3446097370810577
Iter. 9: Coupled cluster CC2 energy : -124.3446094769093833
Iter. 10: Coupled cluster CC2 energy : -124.3446097711348699
Iter. 11: Coupled cluster CC2 energy : -124.3446097524981582
Iter. 12: Coupled cluster CC2 energy : -124.3446098037415908
Iter. 13: Coupled cluster CC2 energy : -124.3446098065251704
CC2 energy converged to within 0.10D-07 is -124.344609806525
Final 2-norm of the CC vector function: 1.69758100D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0702489707
Total MP2 energy: -124.3356254671
Total CC2 energy: -124.3446098065
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3020717318 8.2197899539
2 0.3136162205 8.5339314713
3 0.4015872906 10.9277460593
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.042538074689858
@@ 1 2 -124.030993585996271
@@ 1 3 -123.943022515888657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0794 %
Double Excitation Contribution : 6.9206 %
||T1||/||T2|| : 3.6674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.671788 |
| 3 3 | 1 1 | 61 | | -0.671788 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | -0.056780 |
| 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | 0.056780 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104242 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.104242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192955
Printed all double excitations greater than 0.052614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9864 %
Double Excitation Contribution : 9.0136 %
||T1||/||T2|| : 3.1772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.295675 |
| 2 2 | 1 1 | 56 | | 0.623408 |
| 3 3 | 1 1 | 61 | | 0.623408 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.099108 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.165901 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.099108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7427 %
Double Excitation Contribution : 4.2573 %
||T1||/||T2|| : 4.7423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.894843 |
| 2 2 | 1 1 | 56 | | -0.256577 |
| 3 3 | 1 1 | 61 | | -0.256577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.059328 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.045499 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.053202 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.053202 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.045061 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.075439 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.045061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041266
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2869295429 7.8077500334
2 0.2966965940 8.0735250127
3 0.3048793207 8.2961883338
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.057680263612141
@@ 1 2 -124.047913212539044
@@ 1 3 -124.039730485803261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5161 %
Double Excitation Contribution (+/-): 1.3638 % / 1.1200 %
||T1||/||T2|| : 6.2658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.679930 |
| 3 3 | 1 1 | 61 | | 0.679930 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.077837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2558 %
Double Excitation Contribution (+/-): 0.7710 % / 1.9732 %
||T1||/||T2|| : 5.9532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.686221 |
| 3 3 | 1 1 | 61 | | -0.686221 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.088222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.033131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3195 %
Double Excitation Contribution (+/-): 0.2121 % / 0.4684 %
||T1||/||T2|| : 12.0809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.930147 |
| 1 1 | 3 5 | 47 | | 0.292743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.017773 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.018537 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.018537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016499
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2229345532 6.0663577818
2 0.4314122302 11.7393239483
3 0.4599460796 12.5157694885
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.121675253287606
@@ 2 2 -123.913197576345766
@@ 2 3 -123.884663726900882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6129 %
Double Excitation Contribution : 3.3871 %
||T1||/||T2|| : 5.3407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.945928 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.041771 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.062066 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.053522 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.047371 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045330 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.041969 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.042735 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.196584
Printed all double excitations greater than 0.036808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8857 %
Double Excitation Contribution : 7.1143 %
||T1||/||T2|| : 3.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.286570 |
| 2 1 | 1 4 | 16 | | 0.885155 |
| 2 1 | 1 5 | 21 | | 0.196188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062698 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.090704 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.086470 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.082282 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.060493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192754
Printed all double excitations greater than 0.053345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4260 %
Double Excitation Contribution : 6.5740 %
||T1||/||T2|| : 3.7698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.910153 |
| 2 1 | 1 4 | 16 | | 0.235003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.122020 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.100183 |
| 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.062574 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.066745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.193314
Printed all double excitations greater than 0.051280
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1127484047 3.0680401590
2 0.3876956527 10.5497353629
3 0.4350826948 11.8392023702
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.231861401839311
@@ 2 2 -123.956914153798380
@@ 2 3 -123.909527111766238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6406 %
Double Excitation Contribution (+/-): 0.0847 % / 0.2747 %
||T1||/||T2|| : 16.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.964283 |
| 2 1 | 2 5 | 22 | | -0.245868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.012191 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.012145 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.012187 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.015216 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.014141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199640
Printed all double excitations greater than 0.011990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5894 %
Double Excitation Contribution (+/-): 0.6935 % / 1.7171 %
||T1||/||T2|| : 6.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.948690 |
| 2 1 | 2 4 | 17 | | -0.202062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.031584 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.050459 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.046725 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197575
Printed all double excitations greater than 0.031052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9704 %
Double Excitation Contribution (+/-): 0.5468 % / 1.4828 %
||T1||/||T2|| : 6.9477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.953217 |
| 1 2 | 3 1 | 28 | | 0.208323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.057105 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.043968 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.050813 |
| 1 1 2 1 | 2 11 1 4 | 27 44 | (-) 1661 | 0.031838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197960
Printed all double excitations greater than 0.028493
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2229345532 6.0663577818
2 0.4314122302 11.7393239483
3 0.4599460796 12.5157694885
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.121675253287606
@@ 3 2 -123.913197576345766
@@ 3 3 -123.884663726900882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6129 %
Double Excitation Contribution : 3.3871 %
||T1||/||T2|| : 5.3407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.945928 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.041771 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.053522 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.062066 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.047371 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.045330 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.041969 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.042735 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.196584
Printed all double excitations greater than 0.036808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8857 %
Double Excitation Contribution : 7.1143 %
||T1||/||T2|| : 3.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.286570 |
| 3 1 | 1 4 | 16 | | 0.885155 |
| 3 1 | 1 5 | 21 | | 0.196188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062698 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.086470 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.090704 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.060493 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.082282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192754
Printed all double excitations greater than 0.053345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4260 %
Double Excitation Contribution : 6.5740 %
||T1||/||T2|| : 3.7698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.910153 |
| 3 1 | 1 4 | 16 | | 0.235003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.062574 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.066745 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.100183 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.122020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.193314
Printed all double excitations greater than 0.051280
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1127484047 3.0680401590
2 0.3876956527 10.5497353629
3 0.4350826948 11.8392023702
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.231861401839311
@@ 3 2 -123.956914153798380
@@ 3 3 -123.909527111766252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6406 %
Double Excitation Contribution (+/-): 0.0847 % / 0.2747 %
||T1||/||T2|| : 16.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.964283 |
| 3 1 | 2 5 | 22 | | -0.245868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.012191 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.015216 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.012145 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.014141 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.012187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199640
Printed all double excitations greater than 0.011990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5894 %
Double Excitation Contribution (+/-): 0.6935 % / 1.7171 %
||T1||/||T2|| : 6.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.948690 |
| 3 1 | 2 4 | 17 | | -0.202062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.031584 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049911 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.050459 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.046725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197575
Printed all double excitations greater than 0.031052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9704 %
Double Excitation Contribution (+/-): 0.5468 % / 1.4828 %
||T1||/||T2|| : 6.9477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.953217 |
| 1 3 | 3 1 | 30 | | 0.208323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 5 | 5 48 | (-) 1791 | 0.031838 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.050813 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.057105 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.043968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197960
Printed all double excitations greater than 0.028493
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3020705933 8.2197589717
2 0.3034867794 8.2582953571
3 0.6939696730 18.8838754018
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.042539213266053
@@ 4 2 -124.041123027116640
@@ 4 3 -123.650640133533926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0207 %
Double Excitation Contribution : 8.9793 %
||T1||/||T2|| : 3.1838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.664318 |
| 3 2 | 1 1 | 11 | | 0.664318 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.107138 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.099039 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.099039 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.107138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.190810
Printed all double excitations greater than 0.059931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7566 %
Double Excitation Contribution : 8.2434 %
||T1||/||T2|| : 3.3363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.666926 |
| 3 2 | 1 1 | 11 | | -0.666926 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.095013 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.095013 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.095013 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.095013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191579
Printed all double excitations greater than 0.057423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4010 %
Double Excitation Contribution : 9.5990 %
||T1||/||T2|| : 3.0688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.661356 |
| 3 2 | 2 1 | 12 | | 0.661356 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | -0.062077 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.105858 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.097949 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | -0.062077 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.097949 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.105858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.190159
Printed all double excitations greater than 0.061965
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2966931766 8.0734320217
2 0.3023541234 8.2274742197
3 0.6955079362 18.9257336732
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.047916629895411
@@ 4 2 -124.042255683111421
@@ 4 3 -123.649101870317807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2557 %
Double Excitation Contribution (+/-): 0.7710 % / 1.9733 %
||T1||/||T2|| : 5.9530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.686217 |
| 3 2 | 1 1 | 11 | | 0.686217 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046208 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042019 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.042019 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.046208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.033132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9999 %
Double Excitation Contribution (+/-): 0.7922 % / 2.2079 %
||T1||/||T2|| : 5.6861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.685817 |
| 3 2 | 1 1 | 11 | | 0.685817 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.052982 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044596 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.044596 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.052982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4632 %
Double Excitation Contribution (+/-): 1.0896 % / 2.4472 %
||T1||/||T2|| : 5.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.683584 |
| 3 2 | 2 1 | 12 | | 0.683584 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.040280 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.053470 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.049379 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.040280 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.049379 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.053470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196431
Printed all double excitations greater than 0.037613
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3446098065251704
Iter. 1: Coupled cluster CCSD energy : -124.3401203971141058
Iter. 2: Coupled cluster CCSD energy : -124.3482916291732039
Iter. 3: Coupled cluster CCSD energy : -124.3522573242209859
Iter. 4: Coupled cluster CCSD energy : -124.3518626811605259
Iter. 5: Coupled cluster CCSD energy : -124.3518642687534026
Iter. 6: Coupled cluster CCSD energy : -124.3517702094929973
Iter. 7: Coupled cluster CCSD energy : -124.3517515018896091
Iter. 8: Coupled cluster CCSD energy : -124.3517497867608057
Iter. 9: Coupled cluster CCSD energy : -124.3517510217178028
Iter. 10: Coupled cluster CCSD energy : -124.3517505640819110
Iter. 11: Coupled cluster CCSD energy : -124.3517508389116557
Iter. 12: Coupled cluster CCSD energy : -124.3517507884433115
Iter. 13: Coupled cluster CCSD energy : -124.3517507695856068
Iter. 14: Coupled cluster CCSD energy : -124.3517507503919148
Iter. 15: Coupled cluster CCSD energy : -124.3517507465434022
CCSD energy converged to within 0.10D-07 is -124.351750746543
Final 2-norm of the CC vector function: 4.62720022D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0702489707
Total RSTAR energy: -124.3446098065
Total CCSD energy: -124.3517507465
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3184462692 8.6653637813
2 0.3498207373 9.5191064881
3 0.4125499712 11.2260557725
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.033304477349219
@@ 1 2 -124.001930009212870
@@ 1 3 -123.939200775329653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9569 %
Double Excitation Contribution : 8.0431 %
||T1||/||T2|| : 3.3813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.667549 |
| 3 3 | 1 1 | 61 | | -0.667549 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.067750 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.067750 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.072888 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.072888 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.075122 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.075122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.191788
Printed all double excitations greater than 0.056721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6014 %
Double Excitation Contribution : 6.3986 %
||T1||/||T2|| : 3.8247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.511270 |
| 2 2 | 1 1 | 56 | | 0.556504 |
| 3 3 | 1 1 | 61 | | 0.556504 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.062988 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.062988 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.058646 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.087420 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.058646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.193496
Printed all double excitations greater than 0.050591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0062 %
Double Excitation Contribution : 11.9938 %
||T1||/||T2|| : 2.7088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.727069 |
| 2 2 | 1 1 | 56 | | -0.393819 |
| 3 3 | 1 1 | 61 | | -0.393819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.074296 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.157180 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.095860 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.157180 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.095860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.187623
Printed all double excitations greater than 0.069264
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3011049595 8.1934827407
2 0.3114699423 8.4755282702
3 0.3129252273 8.5151285887
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.050645787036515
@@ 1 2 -124.040280804227507
@@ 1 3 -124.038825519257500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7417 %
Double Excitation Contribution (+/-): 0.9742 % / 1.2841 %
||T1||/||T2|| : 6.5788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.685483 |
| 3 3 | 1 1 | 61 | | 0.685483 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.037848 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.034936 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.037848 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.034936 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.048188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9741 %
Double Excitation Contribution (+/-): 0.1646 % / 0.8613 %
||T1||/||T2|| : 9.8224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.937424 |
| 1 1 | 3 5 | 47 | | 0.299541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.024111 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.020720 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.020720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6018 %
Double Excitation Contribution (+/-): 0.6671 % / 1.7311 %
||T1||/||T2|| : 6.3795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.687233 |
| 3 3 | 1 1 | 61 | | -0.687233 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.037204 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.036079 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.037204 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.036079 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.058101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197587
Printed all double excitations greater than 0.030972
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2247727275 6.1163770467
2 0.4351436950 11.8408622712
3 0.4619117173 12.5692572115
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.126978019087318
@@ 2 2 -123.916607051542996
@@ 2 3 -123.889839029209440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4326 %
Double Excitation Contribution : 5.5674 %
||T1||/||T2|| : 4.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.936458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.048334 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103281 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063101 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064590 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.054841 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.057107 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.194353
Printed all double excitations greater than 0.047191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1129 %
Double Excitation Contribution : 11.8871 %
||T1||/||T2|| : 2.7226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.359847 |
| 2 1 | 1 4 | 16 | | 0.838530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.145104 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.079268 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.085294 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.149322 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.076303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.187737
Printed all double excitations greater than 0.068955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9659 %
Double Excitation Contribution : 8.0341 %
||T1||/||T2|| : 3.3833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.872278 |
| 1 2 | 3 1 | 28 | | 0.211019 |
| 2 1 | 1 4 | 16 | | 0.304340 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.092053 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.067874 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.111360 |
| 4 1 3 1 | 2 11 1 4 | 38 44 | 1672 | 0.067524 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.070322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.191798
Printed all double excitations greater than 0.056689
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1215590367 3.3077896512
2 0.3940803435 10.7234716364
3 0.4349491419 11.8355682115
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.230191709867256
@@ 2 2 -123.957670403051154
@@ 2 3 -123.916801604662496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4349 %
Double Excitation Contribution (+/-): 0.0781 % / 0.4870 %
||T1||/||T2|| : 13.2652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963224 |
| 2 1 | 2 5 | 22 | | -0.246538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024597 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.019741 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1980 %
Double Excitation Contribution (+/-): 0.5178 % / 2.2842 %
||T1||/||T2|| : 5.8897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.940966 |
| 2 1 | 2 4 | 17 | | -0.202790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.037976 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.047776 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.054766 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.042249 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.040347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7743 %
Double Excitation Contribution (+/-): 0.3302 % / 1.8955 %
||T1||/||T2|| : 6.6279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.939847 |
| 1 2 | 3 1 | 28 | | 0.239727 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.046034 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.037822 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.046877 |
| 4 1 3 1 | 2 11 1 4 | 38 44 | (-) 1672 | -0.033387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197762
Printed all double excitations greater than 0.029838
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2247727275 6.1163770467
2 0.4351436950 11.8408622712
3 0.4619117173 12.5692572115
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.126978019087318
@@ 3 2 -123.916607051542996
@@ 3 3 -123.889839029209426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4326 %
Double Excitation Contribution : 5.5674 %
||T1||/||T2|| : 4.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.936458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.048334 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103281 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063101 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064590 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.054841 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.057107 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.194353
Printed all double excitations greater than 0.047191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1129 %
Double Excitation Contribution : 11.8871 %
||T1||/||T2|| : 2.7226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.359847 |
| 3 1 | 1 4 | 16 | | 0.838530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.145104 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.079268 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.076303 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.085294 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.149322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.187737
Printed all double excitations greater than 0.068955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9659 %
Double Excitation Contribution : 8.0341 %
||T1||/||T2|| : 3.3833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.872278 |
| 1 3 | 3 1 | 30 | | 0.211019 |
| 3 1 | 1 4 | 16 | | 0.304340 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.111360 |
| 3 1 1 1 | 1 4 4 5 | 16 48 | 1802 | 0.067524 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.067874 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.092053 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.070322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.191798
Printed all double excitations greater than 0.056689
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1215590367 3.3077896512
2 0.3940803435 10.7234716364
3 0.4349491419 11.8355682115
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.230191709867256
@@ 3 2 -123.957670403051154
@@ 3 3 -123.916801604662496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4349 %
Double Excitation Contribution (+/-): 0.0781 % / 0.4870 %
||T1||/||T2|| : 13.2652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963224 |
| 3 1 | 2 5 | 22 | | -0.246538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024597 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.019741 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1980 %
Double Excitation Contribution (+/-): 0.5178 % / 2.2842 %
||T1||/||T2|| : 5.8897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.940966 |
| 3 1 | 2 4 | 17 | | -0.202790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.037976 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.047776 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.040347 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.054766 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.042249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7743 %
Double Excitation Contribution (+/-): 0.3302 % / 1.8955 %
||T1||/||T2|| : 6.6279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.939847 |
| 1 3 | 3 1 | 30 | | 0.239727 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.046877 |
| 3 1 1 1 | 1 4 4 5 | 16 48 | (-) 1802 | -0.033387 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.037822 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.046034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197762
Printed all double excitations greater than 0.029838
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3184429839 8.6652743828
2 0.3222452139 8.7687383245
3 0.4309723057 11.7273529932
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.033307762681545
@@ 4 2 -124.029505532670541
@@ 4 3 -123.920778440880866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9518 %
Double Excitation Contribution : 10.0482 %
||T1||/||T2|| : 2.9920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.660232 |
| 3 2 | 1 1 | 11 | | 0.660232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.148606 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.075788 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.067023 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.068390 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.068390 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.067023 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.075788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.189686
Printed all double excitations greater than 0.063398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0456 %
Double Excitation Contribution : 6.9544 %
||T1||/||T2|| : 3.6578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.671673 |
| 3 2 | 1 1 | 11 | | -0.671673 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.065809 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.068773 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.065809 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.065809 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.068773 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.065809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192920
Printed all double excitations greater than 0.052743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4392 %
Double Excitation Contribution : 93.5608 %
||T1||/||T2|| : 0.2623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.120514 |
| 3 2 | 1 1 | 11 | | 0.120514 |
| 4 1 | 1 5 | 9 | | 0.185672 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.906219 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.214114 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.214114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.050751
Printed all double excitations greater than 0.193454
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3129273775 8.5151870979
2 0.3164931891 8.6122177688
3 0.4016340304 10.9290179117
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.038823369083886
@@ 4 2 -124.035257557430725
@@ 4 3 -123.950116716190394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6019 %
Double Excitation Contribution (+/-): 0.6669 % / 1.7312 %
||T1||/||T2|| : 6.3797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.687234 |
| 3 2 | 1 1 | 11 | | 0.687234 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.031904 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.037198 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.036082 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.037198 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.036082 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.031904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197587
Printed all double excitations greater than 0.030971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3114 %
Double Excitation Contribution (+/-): 0.6986 % / 2.9900 %
||T1||/||T2|| : 5.1099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.683324 |
| 3 2 | 1 1 | 11 | | 0.683324 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.095321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196277
Printed all double excitations greater than 0.038411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7108 %
Double Excitation Contribution (+/-): 2.3897 % / 79.8995 %
||T1||/||T2|| : 0.4639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.293269 |
| 3 2 | 1 1 | 11 | | 0.293269 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.832133 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.210012 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.210012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.084168
Printed all double excitations greater than 0.181427
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3517507465434022
Iter. 1: Coupled cluster CC3 energy : -124.3611055386754600
Iter. 2: Coupled cluster CC3 energy : -124.3603232237784226
Iter. 3: Coupled cluster CC3 energy : -124.3611631199732699
Iter. 4: Coupled cluster CC3 energy : -124.3613948393553699
Iter. 5: Coupled cluster CC3 energy : -124.3614072077884458
Iter. 6: Coupled cluster CC3 energy : -124.3613926495732329
Iter. 7: Coupled cluster CC3 energy : -124.3613935124972301
Iter. 8: Coupled cluster CC3 energy : -124.3613932073460688
Iter. 9: Coupled cluster CC3 energy : -124.3613932357811791
Iter. 10: Coupled cluster CC3 energy : -124.3613932235730601
Iter. 11: Coupled cluster CC3 energy : -124.3613931948621598
Iter. 12: Coupled cluster CC3 energy : -124.3613931902036001
CC3 energy converged to within 0.10D-07 is -124.361393190204
Final 2-norm of the CC vector function: 1.30394152D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0702489707
Total RSTAR energy: -124.3517507465
Total CC3 energy: -124.3613931902
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.412550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3088300806 8.4036939792
2 0.3308696600 9.0034214413
3 0.3942369081 10.7277319772
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.052563109588789
@@ 1 2 -124.030523530215930
@@ 1 3 -123.967156282063030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9402 %
Double Excitation Contribution : 13.0598 %
||T1||/||T2|| : 2.5801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.647414 |
| 3 3 | 1 1 | 61 | | -0.647414 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.097890 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.097890 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.117598 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.117598 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.092456 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.092456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.186483
Printed all double excitations greater than 0.072277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9218 %
Double Excitation Contribution : 13.0782 %
||T1||/||T2|| : 2.5780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.493330 |
| 2 2 | 1 1 | 56 | | 0.534174 |
| 3 3 | 1 1 | 61 | | 0.534174 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.095256 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.095256 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.105027 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.185451 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.105027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.186464
Printed all double excitations greater than 0.072328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8466 %
Double Excitation Contribution : 89.1534 %
||T1||/||T2|| : 0.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.210250 |
| 2 2 | 1 1 | 56 | | 0.175537 |
| 3 3 | 1 1 | 61 | | -0.175537 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.592848 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.267046 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.592848 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.267046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.065868
Printed all double excitations greater than 0.188842
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= 0.394237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308984 8.407894
2 0.331170 9.011601
3 0.394556 10.736404
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= 0.394556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308984 8.407880
2 0.331167 9.011518
3 0.394550 10.736255
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.966843060676808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0076 %
Double Excitation Contribution : 12.9924 %
||T1||/||T2|| : 2.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.647681 |
| 3 3 | 1 1 | 61 | | -0.647681 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.097582 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.097582 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.117009 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.117009 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.092208 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.092208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.186556
Printed all double excitations greater than 0.072090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0398 %
Double Excitation Contribution : 12.9602 %
||T1||/||T2|| : 2.5915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.493244 |
| 2 2 | 1 1 | 56 | | 0.534772 |
| 3 3 | 1 1 | 61 | | 0.534772 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.094874 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.094874 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104361 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.183856 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.104361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.186590
Printed all double excitations greater than 0.072001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8537 %
Double Excitation Contribution : 89.1463 %
||T1||/||T2|| : 0.3489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.210530 |
| 2 2 | 1 1 | 56 | | 0.175487 |
| 3 3 | 1 1 | 61 | | -0.175487 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.592945 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.267182 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.592945 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.267182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.065890
Printed all double excitations greater than 0.188835
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= 0.331167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309496 8.421809
2 0.332136 9.037868
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= 0.332136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309495 8.421783
2 0.332120 9.037449
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.029273042865540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2312 %
Double Excitation Contribution : 12.7688 %
||T1||/||T2|| : 2.6137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.648572 |
| 3 3 | 1 1 | 61 | | -0.648572 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.096415 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.096415 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.115131 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.115131 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.091402 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.091402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.186795
Printed all double excitations greater than 0.071467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4232 %
Double Excitation Contribution : 12.5768 %
||T1||/||T2|| : 2.6365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.493688 |
| 2 2 | 1 1 | 56 | | 0.536376 |
| 3 3 | 1 1 | 61 | | 0.536376 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.093556 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.093556 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.102161 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.178764 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.102161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.187001
Printed all double excitations greater than 0.070928
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309659 8.426255
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309659 8.426251
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 -124.051734140929497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2978 %
Double Excitation Contribution : 12.7022 %
||T1||/||T2|| : 2.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.648839 |
| 3 3 | 1 1 | 61 | | -0.648839 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.096083 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.096083 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.114504 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.114504 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.091263 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.091263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.186867
Printed all double excitations greater than 0.071280
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.312925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2976173853 8.0985810194
2 0.3052324116 8.3057964261
3 0.3072546565 8.3608245078
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.063775804886305
@@ 1 2 -124.056160778575446
@@ 1 3 -124.054138533721513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9628 %
Double Excitation Contribution (+/-): 2.1480 % / 1.8892 %
||T1||/||T2|| : 4.8754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.676816 |
| 3 3 | 1 1 | 61 | | 0.676816 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.052470 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.047843 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.052470 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.047843 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.092349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4988 %
Double Excitation Contribution (+/-): 0.2527 % / 1.2485 %
||T1||/||T2|| : 8.1002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.937802 |
| 1 1 | 3 5 | 47 | | 0.290551 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.024902 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.031818 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.031818 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.027934 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.027934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6286 %
Double Excitation Contribution (+/-): 1.1308 % / 3.2406 %
||T1||/||T2|| : 4.6772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.678856 |
| 3 3 | 1 1 | 61 | | -0.678856 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.050726 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.051301 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.050726 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.051301 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.103692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041816
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= 0.307255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297644 8.099310
2 0.305251 8.306313
3 0.307289 8.361747
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.054104643579748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9693 %
Double Excitation Contribution (+/-): 2.1432 % / 1.8875 %
||T1||/||T2|| : 4.8795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.676852 |
| 3 3 | 1 1 | 61 | | 0.676852 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.052432 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.047821 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.052432 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.047821 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.092190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195928
Printed all double excitations greater than 0.040153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4988 %
Double Excitation Contribution (+/-): 0.2526 % / 1.2486 %
||T1||/||T2|| : 8.1002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.937794 |
| 1 1 | 3 5 | 47 | | 0.290548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.024901 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.031818 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.031818 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.027934 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.027934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6359 %
Double Excitation Contribution (+/-): 1.1292 % / 3.2349 %
||T1||/||T2|| : 4.6812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.678883 |
| 3 3 | 1 1 | 61 | | -0.678883 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.050691 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.051270 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.050691 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.051270 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.103525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041781
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= 0.305251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297641 8.099211
2 0.305258 8.306495
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.056135115732332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9724 %
Double Excitation Contribution (+/-): 2.1406 % / 1.8871 %
||T1||/||T2|| : 4.8814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.676870 |
| 3 3 | 1 1 | 61 | | 0.676870 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.052409 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.047805 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.052409 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.047805 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.092092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195931
Printed all double excitations greater than 0.040138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4990 %
Double Excitation Contribution (+/-): 0.2526 % / 1.2484 %
||T1||/||T2|| : 8.1007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.937808 |
| 1 1 | 3 5 | 47 | | 0.290552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.024902 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.031810 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.031810 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.027932 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.027932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024503
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297666 8.099917
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.063726697282476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9824 %
Double Excitation Contribution (+/-): 2.1331 % / 1.8845 %
||T1||/||T2|| : 4.8878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.676911 |
| 3 3 | 1 1 | 61 | | 0.676911 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.052350 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.047750 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.052350 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.047750 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.091831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.040088
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.461912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2226598941 6.0588839275
2 0.4154960194 11.3062218205
3 0.4555701118 12.3966933480
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.138733296067457
@@ 2 2 -123.945897170844134
@@ 2 3 -123.905823078359944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3520 %
Double Excitation Contribution : 6.6480 %
||T1||/||T2|| : 3.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.933699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069977 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.059092 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108970 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065379 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065582 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056429 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.063762 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193238
Printed all double excitations greater than 0.051567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6113 %
Double Excitation Contribution : 28.3887 %
||T1||/||T2|| : 1.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.223660 |
| 2 1 | 1 4 | 16 | | 0.789942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.149058 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.124342 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.325410 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.191141 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.153430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.169247
Printed all double excitations greater than 0.106562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4728 %
Double Excitation Contribution : 19.5272 %
||T1||/||T2|| : 2.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.835962 |
| 1 2 | 3 1 | 28 | | 0.221355 |
| 2 1 | 1 4 | 16 | | 0.204202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.134020 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.112356 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.104523 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.157781 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.233907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.179413
Printed all double excitations greater than 0.088379
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= 0.455570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222681 6.059448
2 0.415608 11.309276
3 0.455620 12.398055
Converged root to diff. -0.000050 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.905773039136491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3560 %
Double Excitation Contribution : 6.6440 %
||T1||/||T2|| : 3.7485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.933713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069890 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.059005 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108972 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065388 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065576 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056424 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.063736 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193242
Printed all double excitations greater than 0.051552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7027 %
Double Excitation Contribution : 28.2973 %
||T1||/||T2|| : 1.5918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.224241 |
| 2 1 | 1 4 | 16 | | 0.790317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.149132 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.124222 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.324673 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.190511 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.153067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.169355
Printed all double excitations greater than 0.106390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5565 %
Double Excitation Contribution : 19.4435 %
||T1||/||T2|| : 2.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.836283 |
| 1 2 | 3 1 | 28 | | 0.221380 |
| 2 1 | 1 4 | 16 | | 0.204811 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.133867 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.112159 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.104082 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.157590 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.232929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.179507
Printed all double excitations greater than 0.088190
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= 0.415608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222807 6.062891
2 0.416284 11.327661
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= 0.416284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222805 6.062838
2 0.416273 11.327362
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.945120284259460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3827 %
Double Excitation Contribution : 6.6173 %
||T1||/||T2|| : 3.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.933807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069316 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.058392 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108928 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065393 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065563 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056398 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.063565 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193269
Printed all double excitations greater than 0.051448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2626 %
Double Excitation Contribution : 27.7374 %
||T1||/||T2|| : 1.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.227720 |
| 2 1 | 1 4 | 16 | | 0.792628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.150264 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.123642 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.319861 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.186653 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.150502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.170015
Printed all double excitations greater than 0.105333
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223354 6.077760
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223352 6.077725
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.138040885177986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4951 %
Double Excitation Contribution : 6.5049 %
||T1||/||T2|| : 3.7912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.934195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.066949 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055910 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108696 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065358 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065494 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056279 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.062857 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.193386
Printed all double excitations greater than 0.051009
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.434949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1220760563 3.3218584717
2 0.3804785986 10.3533493312
3 0.4204920184 11.4421698695
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.239317133871779
@@ 2 2 -123.980914591565011
@@ 2 3 -123.940901171819831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2489 %
Double Excitation Contribution (+/-): 0.1117 % / 0.6394 %
||T1||/||T2|| : 11.4949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.964009 |
| 2 1 | 2 5 | 22 | | -0.239452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.018820 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028204 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020637 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020951 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9121 %
Double Excitation Contribution (+/-): 2.7794 % / 8.3084 %
||T1||/||T2|| : 2.8318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.908415 |
| 2 1 | 2 4 | 17 | | -0.197970 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.074418 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.138025 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.160521 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.151738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.188586
Printed all double excitations greater than 0.066597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.4634 %
Double Excitation Contribution (+/-): 11.8453 % / 30.6913 %
||T1||/||T2|| : 1.1623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.561465 |
| 1 2 | 3 1 | 28 | | 0.168234 |
| 2 1 | 1 4 | 16 | | 0.447434 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.143593 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.313104 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.252434 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.390850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.151609
Printed all double excitations greater than 0.130440
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= 0.420492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122100 3.322511
2 0.380757 10.360935
3 0.421071 11.457924
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= 0.421071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122100 3.322497
2 0.380754 10.360852
3 0.421056 11.457508
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.940337524153037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2503 %
Double Excitation Contribution (+/-): 0.1114 % / 0.6383 %
||T1||/||T2|| : 11.5058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.964005 |
| 2 1 | 2 5 | 22 | | -0.239495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.018765 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028202 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020634 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020949 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1605 %
Double Excitation Contribution (+/-): 2.7013 % / 8.1382 %
||T1||/||T2|| : 2.8680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.909679 |
| 2 1 | 2 4 | 17 | | -0.198254 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.074317 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.135439 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.158098 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.149144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.188850
Printed all double excitations greater than 0.065847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9452 %
Double Excitation Contribution (+/-): 11.6846 % / 30.3702 %
||T1||/||T2|| : 1.1738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.577272 |
| 1 2 | 3 1 | 28 | | 0.172281 |
| 2 1 | 1 4 | 16 | | 0.432092 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.143778 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.311057 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.251187 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.388577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.152243
Printed all double excitations greater than 0.129699
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= 0.380754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122164 3.324263
2 0.381450 10.379787
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= 0.381450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122164 3.324250
2 0.381450 10.379795
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 -123.979942743575904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2543 %
Double Excitation Contribution (+/-): 0.1106 % / 0.6351 %
||T1||/||T2|| : 11.5367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963986 |
| 2 1 | 2 5 | 22 | | -0.239654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.018612 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028177 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020624 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020938 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8057 %
Double Excitation Contribution (+/-): 2.4986 % / 7.6957 %
||T1||/||T2|| : 2.9681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.912895 |
| 2 1 | 2 4 | 17 | | -0.199057 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.074170 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.128511 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.151411 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.142171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.189532
Printed all double excitations greater than 0.063857
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122529 3.334175
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122528 3.334170
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 -124.238864701469254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2768 %
Double Excitation Contribution (+/-): 0.1063 % / 0.6169 %
||T1||/||T2|| : 11.7162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963897 |
| 2 1 | 2 5 | 22 | | -0.240461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.017799 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027974 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020567 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020852 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017009
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.461912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2226598941 6.0588839275
2 0.4154960194 11.3062218205
3 0.4555701118 12.3966933480
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.138733296067457
@@ 3 2 -123.945897170844134
@@ 3 3 -123.905823078359944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3520 %
Double Excitation Contribution : 6.6480 %
||T1||/||T2|| : 3.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.933699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.059092 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069977 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108970 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065379 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065582 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056429 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.063762 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193238
Printed all double excitations greater than 0.051567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6113 %
Double Excitation Contribution : 28.3887 %
||T1||/||T2|| : 1.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.223660 |
| 3 1 | 1 4 | 16 | | 0.789942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.149058 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.191141 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.124342 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.325410 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.153430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.169247
Printed all double excitations greater than 0.106562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4728 %
Double Excitation Contribution : 19.5272 %
||T1||/||T2|| : 2.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.835962 |
| 1 3 | 3 1 | 30 | | 0.221355 |
| 3 1 | 1 4 | 16 | | 0.204202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.157781 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.112356 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.104523 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.134020 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.233907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.179413
Printed all double excitations greater than 0.088379
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= 0.455570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222681 6.059448
2 0.415608 11.309276
3 0.455620 12.398055
Converged root to diff. -0.000050 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.905773039136491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3560 %
Double Excitation Contribution : 6.6440 %
||T1||/||T2|| : 3.7485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.933713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.059005 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069890 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108972 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065388 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065576 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056424 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.063736 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193242
Printed all double excitations greater than 0.051552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7027 %
Double Excitation Contribution : 28.2973 %
||T1||/||T2|| : 1.5918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.224241 |
| 3 1 | 1 4 | 16 | | 0.790317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.149132 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.190511 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.124222 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.324673 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.153067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.169355
Printed all double excitations greater than 0.106390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5565 %
Double Excitation Contribution : 19.4435 %
||T1||/||T2|| : 2.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.836283 |
| 1 3 | 3 1 | 30 | | 0.221380 |
| 3 1 | 1 4 | 16 | | 0.204811 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.157590 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.112159 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.104082 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.133867 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.232929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.179507
Printed all double excitations greater than 0.088190
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= 0.415608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222807 6.062891
2 0.416284 11.327661
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= 0.416284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222805 6.062838
2 0.416273 11.327362
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.945120284259445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3827 %
Double Excitation Contribution : 6.6173 %
||T1||/||T2|| : 3.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.933807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.058392 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069316 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108928 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065393 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065563 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056398 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.063565 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193269
Printed all double excitations greater than 0.051448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2626 %
Double Excitation Contribution : 27.7374 %
||T1||/||T2|| : 1.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.227720 |
| 3 1 | 1 4 | 16 | | 0.792628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.150264 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.186653 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.123642 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.319861 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.150502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.170015
Printed all double excitations greater than 0.105333
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223354 6.077760
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223352 6.077725
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.138040885177986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4951 %
Double Excitation Contribution : 6.5049 %
||T1||/||T2|| : 3.7912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.934195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055910 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.066949 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108696 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065358 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065494 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056279 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.062857 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.193386
Printed all double excitations greater than 0.051009
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.434949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1220760563 3.3218584717
2 0.3804785986 10.3533493312
3 0.4204920184 11.4421698695
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.239317133871779
@@ 3 2 -123.980914591565011
@@ 3 3 -123.940901171819831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2489 %
Double Excitation Contribution (+/-): 0.1117 % / 0.6394 %
||T1||/||T2|| : 11.4949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.964009 |
| 3 1 | 2 5 | 22 | | -0.239452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.018820 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028204 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020637 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020951 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9121 %
Double Excitation Contribution (+/-): 2.7794 % / 8.3084 %
||T1||/||T2|| : 2.8318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.908415 |
| 3 1 | 2 4 | 17 | | -0.197970 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.160521 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.074418 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.138025 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.151738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.188586
Printed all double excitations greater than 0.066597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.4634 %
Double Excitation Contribution (+/-): 11.8453 % / 30.6913 %
||T1||/||T2|| : 1.1623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.561465 |
| 1 3 | 3 1 | 30 | | 0.168234 |
| 3 1 | 1 4 | 16 | | 0.447434 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.252434 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.143593 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.313104 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.390850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.151609
Printed all double excitations greater than 0.130440
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= 0.420492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122100 3.322511
2 0.380757 10.360935
3 0.421071 11.457924
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= 0.421071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122100 3.322497
2 0.380754 10.360852
3 0.421056 11.457508
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.940337524153037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2503 %
Double Excitation Contribution (+/-): 0.1114 % / 0.6383 %
||T1||/||T2|| : 11.5058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.964005 |
| 3 1 | 2 5 | 22 | | -0.239495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.018765 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028202 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020634 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020949 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1605 %
Double Excitation Contribution (+/-): 2.7013 % / 8.1382 %
||T1||/||T2|| : 2.8680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.909679 |
| 3 1 | 2 4 | 17 | | -0.198254 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.158098 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.074317 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.135439 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.149144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.188850
Printed all double excitations greater than 0.065847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9452 %
Double Excitation Contribution (+/-): 11.6846 % / 30.3702 %
||T1||/||T2|| : 1.1738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.577272 |
| 1 3 | 3 1 | 30 | | 0.172281 |
| 3 1 | 1 4 | 16 | | 0.432092 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.251187 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.143778 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.311057 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.388577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.152243
Printed all double excitations greater than 0.129699
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= 0.380754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122164 3.324263
2 0.381450 10.379787
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= 0.381450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122164 3.324250
2 0.381450 10.379795
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 -123.979942743575904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2543 %
Double Excitation Contribution (+/-): 0.1106 % / 0.6351 %
||T1||/||T2|| : 11.5367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963986 |
| 3 1 | 2 5 | 22 | | -0.239654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.018612 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028177 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020624 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020938 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8057 %
Double Excitation Contribution (+/-): 2.4986 % / 7.6957 %
||T1||/||T2|| : 2.9681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.912895 |
| 3 1 | 2 4 | 17 | | -0.199057 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.151411 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.074170 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.128511 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.142171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.189532
Printed all double excitations greater than 0.063857
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122529 3.334175
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122528 3.334170
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 -124.238864701469254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2768 %
Double Excitation Contribution (+/-): 0.1063 % / 0.6169 %
||T1||/||T2|| : 11.7162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963897 |
| 3 1 | 2 5 | 22 | | -0.240461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.017799 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027974 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020567 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020852 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017009
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.430972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3086681995 8.3992889688
2 0.3135121894 8.5311006416
3 0.3939092108 10.7188148793
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.052724990746711
@@ 4 2 -124.047881000755496
@@ 4 3 -123.967483979389939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0882 %
Double Excitation Contribution : 16.9118 %
||T1||/||T2|| : 2.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.632891 |
| 3 2 | 1 1 | 11 | | 0.632891 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.181344 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.118957 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.096083 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.112231 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.112231 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.096083 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.118957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.182305
Printed all double excitations greater than 0.082248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9615 %
Double Excitation Contribution : 13.0385 %
||T1||/||T2|| : 2.5826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.647778 |
| 3 2 | 1 1 | 11 | | -0.647778 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.112469 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.098281 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.112469 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.112469 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.098281 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.112469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.186506
Printed all double excitations greater than 0.072218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3395 %
Double Excitation Contribution : 93.6605 %
||T1||/||T2|| : 0.2602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.134289 |
| 3 2 | 1 1 | 11 | | 0.134289 |
| 4 1 | 1 5 | 9 | | 0.160554 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.906546 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.204069 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.204069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.050357
Printed all double excitations greater than 0.193557
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= 0.393909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308990 8.408048
2 0.313792 8.538719
3 0.394562 10.736589
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= 0.394562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308985 8.407905
2 0.313787 8.538587
3 0.394551 10.736280
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.966842157514989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2815 %
Double Excitation Contribution : 16.7185 %
||T1||/||T2|| : 2.2319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.633664 |
| 3 2 | 1 1 | 11 | | 0.633664 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.180418 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.117843 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.095447 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.111101 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.111101 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.095447 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.117843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.182517
Printed all double excitations greater than 0.081776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1334 %
Double Excitation Contribution : 12.8666 %
||T1||/||T2|| : 2.6023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.648453 |
| 3 2 | 1 1 | 11 | | -0.648453 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.111227 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.097651 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.111227 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.111227 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.097651 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.111227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.186691
Printed all double excitations greater than 0.071740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3457 %
Double Excitation Contribution : 93.6543 %
||T1||/||T2|| : 0.2603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.134186 |
| 3 2 | 1 1 | 11 | | 0.134186 |
| 4 1 | 1 5 | 9 | | 0.160975 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.906747 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.204297 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.204297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.050381
Printed all double excitations greater than 0.193550
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= 0.313787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309629 8.425436
2 0.314355 8.554036
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= 0.314355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309625 8.425329
2 0.314351 8.553937
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.047041780519422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6675 %
Double Excitation Contribution : 16.3325 %
||T1||/||T2|| : 2.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.635201 |
| 3 2 | 1 1 | 11 | | 0.635201 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.178532 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.115618 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.094104 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.108852 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.108852 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.094104 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.115618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.182940
Printed all double excitations greater than 0.080827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4750 %
Double Excitation Contribution : 12.5250 %
||T1||/||T2|| : 2.6427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.649792 |
| 3 2 | 1 1 | 11 | | -0.649792 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.108762 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.096328 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.108762 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.108762 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.096328 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.108762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.187056
Printed all double excitations greater than 0.070781
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309660 8.426279
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.051733139142542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6841 %
Double Excitation Contribution : 16.3159 %
||T1||/||T2|| : 2.2647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.635268 |
| 3 2 | 1 1 | 11 | | 0.635268 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.178493 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.115507 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.094060 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.108737 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.108737 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.094060 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.115507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.182958
Printed all double excitations greater than 0.080786
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.401634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3067736364 8.3477352860
2 0.3072711519 8.3612733716
3 0.3551871119 9.6651329692
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.054619553789223
@@ 4 2 -124.054122038281392
@@ 4 3 -124.006206078270964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4908 %
Double Excitation Contribution (+/-): 1.1583 % / 3.3509 %
||T1||/||T2|| : 4.6018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678296 |
| 3 2 | 1 1 | 11 | | 0.678296 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.056410 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.051456 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.052118 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.050440 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.050440 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.051456 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.052118 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.056410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.042470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5218 %
Double Excitation Contribution (+/-): 1.3227 % / 6.1554 %
||T1||/||T2|| : 3.5174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.668246 |
| 3 2 | 1 1 | 11 | | 0.668246 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.152970 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061208 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.061208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192377
Printed all double excitations greater than 0.054692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8526 %
Double Excitation Contribution (+/-): 4.4330 % / 64.7144 %
||T1||/||T2|| : 0.6680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.385753 |
| 3 2 | 1 1 | 11 | | 0.385753 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.188267 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.731339 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.178729 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.178729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.111090
Printed all double excitations greater than 0.166310
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= 0.355187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307022 8.354484
2 0.307649 8.371560
3 0.356209 9.692950
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= 0.356209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307023 8.354534
2 0.307654 8.371698
3 0.356189 9.692390
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.005204386460449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5634 %
Double Excitation Contribution (+/-): 1.1436 % / 3.2930 %
||T1||/||T2|| : 4.6411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678589 |
| 3 2 | 1 1 | 11 | | 0.678589 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.055582 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.051062 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.051714 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.049584 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.049584 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.051062 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.051714 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.055582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195513
Printed all double excitations greater than 0.042127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6756 %
Double Excitation Contribution (+/-): 1.3008 % / 6.0236 %
||T1||/||T2|| : 3.5571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.668838 |
| 3 2 | 1 1 | 11 | | 0.668838 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.150732 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.060421 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.060421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.192536
Printed all double excitations greater than 0.054127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.4998 %
Double Excitation Contribution (+/-): 4.3905 % / 65.1097 %
||T1||/||T2|| : 0.6625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.383573 |
| 3 2 | 1 1 | 11 | | 0.383573 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.187394 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.734417 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.179594 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.179594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.110453
Printed all double excitations greater than 0.166734
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= 0.307654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307270 8.361250
2 0.308009 8.381359
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= 0.308009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307273 8.361322
2 0.308012 8.381427
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.053381420303140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6353 %
Double Excitation Contribution (+/-): 1.1292 % / 3.2355 %
||T1||/||T2|| : 4.6809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678878 |
| 3 2 | 1 1 | 11 | | 0.678878 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.054757 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.050679 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.051306 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048730 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.048730 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.050679 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.051306 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.054757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8255 %
Double Excitation Contribution (+/-): 1.2805 % / 5.8939 %
||T1||/||T2|| : 3.5970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.669414 |
| 3 2 | 1 1 | 11 | | 0.669414 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.148466 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059665 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.059665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192692
Printed all double excitations greater than 0.053570
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307282 8.361568
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.054111211830175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6362 %
Double Excitation Contribution (+/-): 1.1289 % / 3.2349 %
||T1||/||T2|| : 4.6815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678885 |
| 3 2 | 1 1 | 11 | | 0.678885 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.054758 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.050672 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.051287 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048732 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.048732 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.050672 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.051287 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.054758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041779
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0702489707
Total MP2 energy: -124.3356254671
Total CC2 energy: -124.3446098065
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3020717 | 8.21979 | 66297.081 | 93.08 |
| ^1A1 | 2 | 0.3136162 | 8.53393 | 68830.804 | 90.99 |
| ^1A1 | 3 | 0.4015873 | 10.92775 | 88138.222 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2869295 | 7.80775 | 62973.755 | 97.52 |
| ^3A1 | 2 | 0.2966966 | 8.07353 | 65117.375 | 97.26 |
| ^3A1 | 3 | 0.3048793 | 8.29619 | 66913.276 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2229346 | 6.06636 | 48928.478 | 96.61 |
| ^1B1 | 2 | 0.4314122 | 11.73932 | 94684.039 | 92.89 |
| ^1B1 | 3 | 0.4599461 | 12.51577 | 100946.495 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1127484 | 3.06804 | 24745.414 | 99.64 |
| ^3B1 | 2 | 0.3876957 | 10.54974 | 85089.360 | 97.59 |
| ^3B1 | 3 | 0.4350827 | 11.83920 | 95489.613 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2229346 | 6.06636 | 48928.478 | 96.61 |
| ^1B2 | 2 | 0.4314122 | 11.73932 | 94684.039 | 92.89 |
| ^1B2 | 3 | 0.4599461 | 12.51577 | 100946.495 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1127484 | 3.06804 | 24745.414 | 99.64 |
| ^3B2 | 2 | 0.3876957 | 10.54974 | 85089.360 | 97.59 |
| ^3B2 | 3 | 0.4350827 | 11.83920 | 95489.613 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3020706 | 8.21976 | 66296.831 | 91.02 |
| ^1A2 | 2 | 0.3034868 | 8.25830 | 66607.648 | 91.76 |
| ^1A2 | 3 | 0.6939697 | 18.88388 | 152308.737 | 90.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2966932 | 8.07343 | 65116.625 | 97.26 |
| ^3A2 | 2 | 0.3023541 | 8.22747 | 66359.059 | 97.00 |
| ^3A2 | 3 | 0.6955079 | 18.92573 | 152646.347 | 96.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0425380747
2 ^1A1 -124.0309935860
3 ^1A1 -123.9430225159
1 ^3A1 -124.0576802636
2 ^3A1 -124.0479132125
3 ^3A1 -124.0397304858
1 ^1B1 -124.1216752533
2 ^1B1 -123.9131975763
3 ^1B1 -123.8846637269
1 ^3B1 -124.2318614018
2 ^3B1 -123.9569141538
3 ^3B1 -123.9095271118
1 ^1B2 -124.1216752533
2 ^1B2 -123.9131975763
3 ^1B2 -123.8846637269
1 ^3B2 -124.2318614018
2 ^3B2 -123.9569141538
3 ^3B2 -123.9095271118
1 ^1A2 -124.0425392133
2 ^1A2 -124.0411230271
3 ^1A2 -123.6506401335
1 ^3A2 -124.0479166299
2 ^3A2 -124.0422556831
3 ^3A2 -123.6491018703
Total SCF energy: -124.0702489707
Total RSTAR energy: -124.3446098065
Total CCSD energy: -124.3517507465
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3184463 | 8.66536 | 69890.877 | 91.96 |
| ^1A1 | 2 | 0.3498207 | 9.51911 | 76776.777 | 93.60 |
| ^1A1 | 3 | 0.4125500 | 11.22606 | 90544.252 | 88.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3011050 | 8.19348 | 66084.899 | 97.74 |
| ^3A1 | 2 | 0.3114699 | 8.47553 | 68359.750 | 98.97 |
| ^3A1 | 3 | 0.3129252 | 8.51513 | 68679.148 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2247727 | 6.11638 | 49331.911 | 94.43 |
| ^1B1 | 2 | 0.4351437 | 11.84086 | 95503.001 | 88.11 |
| ^1B1 | 3 | 0.4619117 | 12.56926 | 101377.903 | 91.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1215590 | 3.30779 | 26679.125 | 99.43 |
| ^3B1 | 2 | 0.3940803 | 10.72347 | 86490.637 | 97.20 |
| ^3B1 | 3 | 0.4349491 | 11.83557 | 95460.302 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2247727 | 6.11638 | 49331.911 | 94.43 |
| ^1B2 | 2 | 0.4351437 | 11.84086 | 95503.001 | 88.11 |
| ^1B2 | 3 | 0.4619117 | 12.56926 | 101377.903 | 91.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1215590 | 3.30779 | 26679.125 | 99.43 |
| ^3B2 | 2 | 0.3940803 | 10.72347 | 86490.637 | 97.20 |
| ^3B2 | 3 | 0.4349491 | 11.83557 | 95460.302 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3184430 | 8.66527 | 69890.156 | 89.95 |
| ^1A2 | 2 | 0.3222452 | 8.76874 | 70724.649 | 93.05 |
| ^1A2 | 3 | 0.4309723 | 11.72735 | 94587.487 | 6.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3129274 | 8.51519 | 68679.620 | 97.60 |
| ^3A2 | 2 | 0.3164932 | 8.61222 | 69462.225 | 96.31 |
| ^3A2 | 3 | 0.4016340 | 10.92902 | 88148.480 | 17.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0333044773
2 ^1A1 -124.0019300092
3 ^1A1 -123.9392007753
1 ^3A1 -124.0506457870
2 ^3A1 -124.0402808042
3 ^3A1 -124.0388255193
1 ^1B1 -124.1269780191
2 ^1B1 -123.9166070515
3 ^1B1 -123.8898390292
1 ^3B1 -124.2301917099
2 ^3B1 -123.9576704031
3 ^3B1 -123.9168016047
1 ^1B2 -124.1269780191
2 ^1B2 -123.9166070515
3 ^1B2 -123.8898390292
1 ^3B2 -124.2301917099
2 ^3B2 -123.9576704031
3 ^3B2 -123.9168016047
1 ^1A2 -124.0333077627
2 ^1A2 -124.0295055327
3 ^1A2 -123.9207784409
1 ^3A2 -124.0388233691
2 ^3A2 -124.0352575574
3 ^3A2 -123.9501167162
Total SCF energy: -124.0702489707
Total RSTAR energy: -124.3517507465
Total CC3 energy: -124.3613931902
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3096590 | 8.42625 | 67962.305 | 87.30 |
| ^1A1 | 2 | 0.3321201 | 9.03745 | 72891.946 | 87.42 |
| ^1A1 | 3 | 0.3945501 | 10.73626 | 86593.743 | 10.85 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2976665 | 8.09992 | 65330.243 | 95.98 |
| ^3A1 | 2 | 0.3052581 | 8.30649 | 66996.403 | 98.50 |
| ^3A1 | 3 | 0.3072885 | 8.36175 | 67442.040 | 95.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2233523 | 6.07773 | 49020.164 | 93.50 |
| ^1B1 | 2 | 0.4162729 | 11.32736 | 91361.342 | 72.26 |
| ^1B1 | 3 | 0.4556202 | 12.39805 | 99997.064 | 80.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1225285 | 3.33417 | 26891.895 | 99.28 |
| ^3B1 | 2 | 0.3814504 | 10.37979 | 83718.695 | 89.81 |
| ^3B1 | 3 | 0.4210557 | 11.45751 | 92411.036 | 57.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2233523 | 6.07773 | 49020.164 | 93.50 |
| ^1B2 | 2 | 0.4162729 | 11.32736 | 91361.342 | 72.26 |
| ^1B2 | 3 | 0.4556202 | 12.39805 | 99997.064 | 80.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1225285 | 3.33417 | 26891.895 | 99.28 |
| ^3B2 | 2 | 0.3814504 | 10.37979 | 83718.695 | 89.81 |
| ^3B2 | 3 | 0.4210557 | 11.45751 | 92411.036 | 57.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3096601 | 8.42628 | 67962.525 | 83.68 |
| ^1A2 | 2 | 0.3143514 | 8.55394 | 68992.159 | 87.48 |
| ^1A2 | 3 | 0.3945510 | 10.73628 | 86593.942 | 6.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3072820 | 8.36157 | 67440.598 | 95.64 |
| ^3A2 | 2 | 0.3080118 | 8.38143 | 67600.769 | 92.83 |
| ^3A2 | 3 | 0.3561888 | 9.69239 | 78174.406 | 30.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0517341409
2 ^1A1 -124.0292730429
3 ^1A1 -123.9668430607
1 ^3A1 -124.0637266973
2 ^3A1 -124.0561351157
3 ^3A1 -124.0541046436
1 ^1B1 -124.1380408852
2 ^1B1 -123.9451202843
3 ^1B1 -123.9057730391
1 ^3B1 -124.2388647015
2 ^3B1 -123.9799427436
3 ^3B1 -123.9403375242
1 ^1B2 -124.1380408852
2 ^1B2 -123.9451202843
3 ^1B2 -123.9057730391
1 ^3B2 -124.2388647015
2 ^3B2 -123.9799427436
3 ^3B2 -123.9403375242
1 ^1A2 -124.0517331391
2 ^1A2 -124.0470417805
3 ^1A2 -123.9668421575
1 ^3A2 -124.0541112118
2 ^3A2 -124.0533814203
3 ^3A2 -124.0052043865
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1702.330 225.255
Date and time (Linux) : Wed Oct 9 15:37:47 2019
Host name : nazare022.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 28 minutes 23 seconds
Total wall time used in DALTON: 3 minutes 45 seconds
Date and time (Linux) : Wed Oct 9 15:37:47 2019
Host name : nazare022.cluster
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